N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 574473
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnc[nH]c1=O)CCc1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-25(10-7-15-6-2-3-8-21-15)17-14(5-4-9-22-17)11-23-18(26)16-12-20-13-24-19(16)27/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,23,26)(H,20,24,27)
• InChIKey: FBOYKXBHDGXUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.154949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48415792
• LogD (pH = 7.4): 0.443666
• Log P: 0.4807813
• 摩尔折射率: 101.4831 cm^3
• 极化性: 37.951027 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.18
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7