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

• ChemBase编号: 459207
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H18N6O2S/c1-9-12(10(2)21-16(24)20-9)14(23)19-7-4-11-8-25-15(22-11)13-17-5-3-6-18-13/h3,5-6,8-9H,4,7H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: WDBBDFHNQMRFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.668407
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.009810601
• LogD (pH = 7.4): -0.009812172
• Log P: -0.009810025
• 摩尔折射率: 114.8101 cm^3
• 极化性: 35.189034 Å^3
• 极化表面积: 108.9 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: 5
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 5