N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide

• ChemBase编号: 854871
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCNC(=O)c1ccncc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-13-3-4-16(14(2)24-13)17-7-10-22-19(25-17)23-12-11-21-18(26)15-5-8-20-9-6-15/h3-10H,11-12H2,1-2H3,(H,21,26)(H,22,23,25)
• InChIKey: SUCMYDOMUXPNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)pyridine-4-carboxamide
• 别名: N-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.115022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44403622
• LogD (pH = 7.4): 0.92634207
• Log P: 0.93780804
• 摩尔折射率: 100.5596 cm^3
• 极化性: 38.471367 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.84
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6