2-amino-N-methyl-6-(2-methylpropyl)-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 825375
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N(Cc2ncccc2C)C)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N(Cc1ncccc1C)C)C
• InChI: InChI=1S/C17H23N5O/c1-11(2)8-13-9-14(21-17(18)20-13)16(23)22(4)10-15-12(3)6-5-7-19-15/h5-7,9,11H,8,10H2,1-4H3,(H2,18,20,21)
• InChIKey: MULFYDXOBOIEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-6-(2-methylpropyl)-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-6-(2-methylpropyl)-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-methyl-N-[(3-methylpyridin-2-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.143831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1910088
• LogD (pH = 7.4): 2.247848
• Log P: 2.248626
• 摩尔折射率: 91.2112 cm^3
• 极化性: 33.950424 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.67
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5