N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 406108
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N5O2/c1-13-14-5-4-7-15(14)23-18(22-13)9-11-21-19(26)10-12-25-17-8-3-2-6-16(17)24-20(25)27/h2-3,6,8H,4-5,7,9-12H2,1H3,(H,21,26)(H,24,27)
• InChIKey: WUIKEYGXQQRGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.911197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2438028
• LogD (pH = 7.4): 2.244137
• Log P: 2.2441425
• 摩尔折射率: 103.1495 cm^3
• 极化性: 38.400597 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.16
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6