4,6-dimethyl-2-oxo-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 562731
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5O2S/c1-10-14(11(2)21-17(24)20-10)15(23)19-7-5-13-9-25-16(22-13)12-4-3-6-18-8-12/h3-4,6,8-10H,5,7H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: QGOIGHUHUIZPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.700372
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.05012308
• LogD (pH = 7.4): 0.062027313
• Log P: 0.06218365
• 摩尔折射率: 105.714 cm^3
• 极化性: 36.671295 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.69
• LOG S: -3.25
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5