1,3-dimethyl-6-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 533648
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H19N3O4S/c1-18-12(9-14(21)19(2)17(18)24)16(23)20-7-3-5-11(10-20)15(22)13-6-4-8-25-13/h4,6,8-9,11H,3,5,7,10H2,1-2H3
• InChIKey: NJGLEXCJWJQSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[3-(2-thienylcarbonyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 15.247689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7562353
• LogD (pH = 7.4): 0.75623566
• Log P: 0.75623566
• 摩尔折射率: 93.6185 cm^3
• 极化性: 35.033768 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 81.38 Å^2
• 可自由旋转的化学键: 3