N-{[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 501621
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C16H18N4O4S/c21-13-7-11(18-16(24)19-13)15(23)20-5-1-3-10(9-20)8-17-14(22)12-4-2-6-25-12/h2,4,6-7,10H,1,3,5,8-9H2,(H,17,22)(H2,18,19,21,24)
• InChIKey: BMKXVKPMGPLXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813871
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2882265
• LogD (pH = 7.4): -0.30425823
• Log P: -0.2880173
• 摩尔折射率: 91.9954 cm^3
• 极化性: 34.186493 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.81
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4