N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 844183
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-13-4-3-7-21-17(13)10-14(2)24-19(25)16-11-22-18(23-12-16)15-5-8-20-9-6-15/h3-9,11-12,14H,10H2,1-2H3,(H,24,25)
• InChIKey: KBIYWOJUJLEDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.249687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7977239
• LogD (pH = 7.4): 1.927869
• Log P: 1.9298208
• 摩尔折射率: 106.0445 cm^3
• 极化性: 36.740005 Å^3

Provided by Chembridge

• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.21