2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 701295
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCc1c(N2CCN(CCC2)C)nccc1)N
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)Cc1nc(N)[nH]c(=O)c1
• InChI: InChI=1S/C18H25N7O2/c1-24-6-3-7-25(9-8-24)17-13(4-2-5-20-17)12-21-15(26)10-14-11-16(27)23-18(19)22-14/h2,4-5,11H,3,6-10,12H2,1H3,(H,21,26)(H3,19,22,23,27)
• InChIKey: CDFBHGJNFRBXFO-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-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.21784
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6228263
• LogD (pH = 7.4): -1.7611524
• Log P: -0.99323714
• 摩尔折射率: 104.8352 cm^3
• 极化性: 38.645718 Å^3
• 极化表面积: 115.95 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: 5
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.45
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 5