5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 464749
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(c(CNC(=O)c2ncc(nc2)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H22N6O/c1-15-12-24-18(14-23-15)20(27)25-13-16-6-5-10-22-19(16)26(2)11-8-17-7-3-4-9-21-17/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,25,27)
• InChIKey: FXWIJYZSFNMCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1991766
• LogD (pH = 7.4): 1.1336181
• Log P: 1.1640252
• 摩尔折射率: 103.7695 cm^3
• 极化性: 38.96043 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.797459

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.58
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7