N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 547623
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-16(13(2)21-18(24)20-12)17(23)22(11-15-19-8-9-25-15)10-14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H2,20,21,24)
• InChIKey: QYHMPAHQBXLYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-benzyl-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.665294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9577228
• LogD (pH = 7.4): 0.9579123
• Log P: 0.95791686
• 摩尔折射率: 97.4284 cm^3
• 极化性: 36.874912 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.13
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5