2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 387643
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(nc(C(=O)NCc2nc(cs2)C)cc(n1)C(C)C)N
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C13H17N5OS/c1-7(2)9-4-10(18-13(14)17-9)12(19)15-5-11-16-8(3)6-20-11/h4,6-7H,5H2,1-3H3,(H,15,19)(H2,14,17,18)
• InChIKey: INSWDXKLZUMKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.843769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3218118
• LogD (pH = 7.4): 1.3224487
• Log P: 1.3224571
• 摩尔折射率: 78.5042 cm^3
• 极化性: 28.995375 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.36
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4