N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 439565
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c(CNC(=O)c2cnc(nc2)c2cnccc2)cccn1)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H18N6O/c1-24(2)17-14(6-4-8-20-17)10-23-18(25)15-11-21-16(22-12-15)13-5-3-7-19-9-13/h3-9,11-12H,10H2,1-2H3,(H,23,25)
• InChIKey: MUCNVSDDUYSJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.022683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7217135
• LogD (pH = 7.4): 1.4695044
• Log P: 1.4984078
• 摩尔折射率: 107.1494 cm^3
• 极化性: 36.113525 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.63
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5