N,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 512703
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: C(=O)(c1ncc(nc1)C)N(Cc1ncccc1C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C14H16N4O/c1-10-5-4-6-15-13(10)9-18(3)14(19)12-8-16-11(2)7-17-12/h4-8H,9H2,1-3H3
• InChIKey: NVRXWXJBLOIXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(3-methylpyridin-2-yl)methyl]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[(3-methyl-2-pyridinyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39776453
• LogD (pH = 7.4): 0.4540372
• Log P: 0.45480785
• 摩尔折射率: 71.8102 cm^3
• 极化性: 27.286377 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3