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

• ChemBase编号: 595806
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)C1=C(C)NC(=O)NC1C)Cc1nccs1
• InChI: InChI=1S/C14H20N4O3S/c1-9-12(10(2)17-14(20)16-9)13(19)18(5-6-21-3)8-11-15-4-7-22-11/h4,7,9H,5-6,8H2,1-3H3,(H2,16,17,20)
• InChIKey: VPNCMWKZFAHJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-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: 12.636723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.813726
• LogD (pH = 7.4): -0.81353647
• Log P: -0.8135318
• 摩尔折射率: 83.8593 cm^3
• 极化性: 31.740082 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6