2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 540018
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(nc(cc1C(=O)NCc1c(nccc1)N(C)C)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-11(2)8-13-9-14(22-17(18)21-13)16(24)20-10-12-6-5-7-19-15(12)23(3)4/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H2,18,21,22)
• InChIKey: PWNKVGXTLWTBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-6-isobutylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.070755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.386027
• LogD (pH = 7.4): 2.1040785
• Log P: 2.132558
• 摩尔折射率: 96.5376 cm^3
• 极化性: 35.171745 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.9
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6