N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 524051
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H18N4O3/c1-11-9-17(25)23-16(22-11)10-21-19(26)12(2)24-15-8-4-6-13-5-3-7-14(18(13)15)20(24)27/h3-9,12H,10H2,1-2H3,(H,21,26)(H,22,23,25)
• InChIKey: ZITHDQDFHTYSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.111416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8031255
• LogD (pH = 7.4): 0.7958283
• Log P: 0.8032264
• 摩尔折射率: 101.0067 cm^3
• 极化性: 38.866756 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -4.38
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4