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

• ChemBase编号: 605980
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(CNC(=O)c2nccnc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1nccnc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N6O/c1-25(12-7-16-6-2-3-8-21-16)18-15(5-4-9-23-18)13-24-19(26)17-14-20-10-11-22-17/h2-6,8-11,14H,7,12-13H2,1H3,(H,24,26)
• InChIKey: FNAAGRBXHVEDNS-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazine-2-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.448793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06780768
• LogD (pH = 7.4): 1.0022478
• Log P: 1.032655
• 摩尔折射率: 99.178 cm^3
• 极化性: 37.19641 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.88
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 7