N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 544913
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C15H21N5OS/c1-9(2)13-19-10(3)12(22-13)14(21)20(5)8-11-6-17-15(16-4)18-7-11/h6-7,9H,8H2,1-5H3,(H,16,17,18)
• InChIKey: CDNLQWAKHMMYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.51124
• LogD (pH = 7.4): 1.5129328
• Log P: 1.5129544
• 摩尔折射率: 89.5726 cm^3
• 极化性: 32.662605 Å^3
• 极化表面积: 71.01 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: 0.43
• LOG S: -1.9
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5