Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看![tert-Butyl (1-{4-[2-(3-aminophenyl)-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl]phenyl}cyclobutyl)carbamate 分子结构式](/api/mol/69087660/svg/360x280.svg)
HCID69087660
tert-Butyl (1-{4-[2-(3-aminophenyl)-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl]phenyl}cyclobutyl)carbamate
tert-butyl N-[1-[4-[4-(3-aminophenyl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate
C35H34N6O2570.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4cccc(N)c4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
- InChIKey
- ADFCPTDLYVUPIT-UHFFFAOYSA-N
- 分子式
- C35H34N6O2
- 平均分子量
- 570.7 g/mol
- 单同位素质量
- 570.27432435
COMPUTED
结构计算性质
- XLogP
- 7.1
- 极性表面积
- 107 Ų
- 氢键供体
- 3
- 氢键受体
- 6
- 可旋转键
- 6
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 974
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL4549969ADFCPTDLYVUPIT-UHFFFAOYSA-Ntert-Butyl (1-{4-[2-(3-aminophenyl)-9H-imidazo[1,2-d]pyrido[2,3-b][1,4]benzodiazepin-3-yl]phenyl}cyclobutyl)carbamate
REACTIONS
