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

• ChemBase编号: 722464
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(cc1=O)C)CCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-12-19(27)18(14-24-15)21(28)25-13-16-6-5-10-23-20(16)26(2)11-8-17-7-3-4-9-22-17/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: KBSZELLIFWTIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54953736
• LogD (pH = 7.4): 1.4839734
• Log P: 1.5143883
• 摩尔折射率: 110.0594 cm^3
• 极化性: 40.64915 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: 0.77
• LOG S: -4.85
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7