2-(dimethylamino)-4-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 416353
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(nc(cs1)CNC(=O)c1c(nc(nc1)N(C)C)C)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H22N6OS/c1-11-13(9-18-15(19-11)21(2)3)14(23)17-8-12-10-24-16(20-12)22-6-4-5-7-22/h9-10H,4-8H2,1-3H3,(H,17,23)
• InChIKey: XXCWMJTWOGFLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8905945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7037122
• LogD (pH = 7.4): 1.7050636
• Log P: 1.705081
• 摩尔折射率: 96.4052 cm^3
• 极化性: 34.99863 Å^3
• 极化表面积: 74.25 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: 1.32
• LOG S: -2.85
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5