4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 628037
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: n1c(c(C(=O)NCc2ncc(nc2)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H14N6O2/c1-10-5-19-12(7-18-10)8-21-15(23)13-9-20-14(22-16(13)24)11-3-2-4-17-6-11/h2-7,9H,8H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: CNTFFRDOUNVQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.741864
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7846273
• LogD (pH = 7.4): 0.7923296
• Log P: 0.7926243
• 摩尔折射率: 96.6141 cm^3
• 极化性: 32.79803 Å^3
• 极化表面积: 113.78 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.09
• 极化表面积: 113.78 Å^2
• 可自由旋转的化学键: 4