5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 588673
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N4O4S/c1-17-14(22)12-6-9-8-20(5-4-11(9)25-12)15(23)10-7-13(21)19(3)16(24)18(10)2/h6-7H,4-5,8H2,1-3H3,(H,17,22)
• InChIKey: YJGIFUFCQXIIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2559043
• LogD (pH = 7.4): -0.25590423
• Log P: -0.25590408
• 摩尔折射率: 93.3653 cm^3
• 极化性: 34.18263 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 2