2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}acetamide

• ChemBase编号: 599819
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3)N
• Canonical SMILES: O=C(Cc1nc(N)[nH]c(=O)c1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C21H25N5O2/c22-21-24-14(11-20(28)26-21)10-19(27)23-12-13-7-8-18-16(9-13)15-5-3-1-2-4-6-17(15)25-18/h7-9,11,25H,1-6,10,12H2,(H,23,27)(H3,22,24,26,28)
• InChIKey: RSYBWYSXCZGAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.141194
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0984042
• LogD (pH = 7.4): 2.1130207
• Log P: 2.1202517
• 摩尔折射率: 109.1367 cm^3
• 极化性: 41.886646 Å^3
• 极化表面积: 112.37 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: 3
• 质子供体: 4
• Log P: 2.86
• LOG S: -4.41
• 极化表面积: 116.66 Å^2
• 可自由旋转的化学键: 4