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

• ChemBase编号: 539042
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(c(CNC(=O)c2nccnc2)cccn1)N(C)C
• Canonical SMILES: O=C(c1nccnc1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C13H15N5O/c1-18(2)12-10(4-3-5-16-12)8-17-13(19)11-9-14-6-7-15-11/h3-7,9H,8H2,1-2H3,(H,17,19)
• InChIKey: ZYJXMFTYGPHCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53853124
• LogD (pH = 7.4): 0.17889796
• Log P: 0.20736973
• 摩尔折射率: 72.5451 cm^3
• 极化性: 26.747412 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.82
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3