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

• ChemBase编号: 773402
• 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)NCCc1cc(=O)[nH]cn1)C
• Canonical SMILES: O=C(C(n1c(=O)c2c3c1cccc3ccc2)C)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H18N4O3/c1-12(19(26)21-9-8-14-10-17(25)23-11-22-14)24-16-7-3-5-13-4-2-6-15(18(13)16)20(24)27/h2-7,10-12H,8-9H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: AOUUNTLCDKRFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-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-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-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: 2-(2-oxobenzo[cd]indol-1(2H)-yl)-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.431182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5847441
• LogD (pH = 7.4): 0.5812624
• Log P: 0.5848255
• 摩尔折射率: 101.2231 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: 5
• 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: -4.14
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5