4,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 826896
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)cc([nH]c1=O)C)CCc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-15-13-16(2)26-22(29)19(15)21(28)25-14-17-7-6-11-24-20(17)27(3)12-9-18-8-4-5-10-23-18/h4-8,10-11,13H,9,12,14H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: YMFVCPOTYLXMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5360078
• LogD (pH = 7.4): 1.4703634
• Log P: 1.5008599
• 摩尔折射率: 114.7703 cm^3
• 极化性: 42.489418 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -5.44
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7