2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 694643
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(c(sc1C)CNC(=O)c1nc(nc(c1)C(C)C)N)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C15H21N5OS/c1-5-10-13(22-9(4)18-10)7-17-14(21)12-6-11(8(2)3)19-15(16)20-12/h6,8H,5,7H2,1-4H3,(H,17,21)(H2,16,19,20)
• InChIKey: AXGYXAFZTRNHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.203464
• LogD (pH = 7.4): 2.205307
• Log P: 2.2053306
• 摩尔折射率: 88.0289 cm^3
• 极化性: 32.578327 Å^3
• 极化表面积: 93.79 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: 2
• Log P: 2.85
• LOG S: -3.96
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5