N-[(5-methylpyrazin-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 709251
• 分子式: C16H14N6O
• 平均质量: 306.32196
• 单一同位素质量: 306.1229091
• SMILES: c1(C(=O)NCc2ncc(nc2)C)cnc(nc1)c1ccncc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H14N6O/c1-11-6-19-14(9-18-11)10-22-16(23)13-7-20-15(21-8-13)12-2-4-17-5-3-12/h2-9H,10H2,1H3,(H,22,23)
• InChIKey: UQPWEVPOTBFJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.946141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20626824
• LogD (pH = 7.4): -0.20432621
• Log P: -0.20430024
• 摩尔折射率: 94.3197 cm^3
• 极化性: 32.166546 Å^3
• 极化表面积: 93.55 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.53
• 极化表面积: 93.55 Å^2
• 可自由旋转的化学键: 4