1,3-dimethyl-2,6-dioxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 786314
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1n2c(nn1)CCCCC2)C
• Canonical SMILES: O=c1cc(C(=O)NCc2nnc3n2CCCCC3)n(c(=O)n1C)C
• InChI: InChI=1S/C15H20N6O3/c1-19-10(8-13(22)20(2)15(19)24)14(23)16-9-12-18-17-11-6-4-3-5-7-21(11)12/h8H,3-7,9H2,1-2H3,(H,16,23)
• InChIKey: FXBRSOORTVNQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.250607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1823629
• LogD (pH = 7.4): -1.1819853
• Log P: -1.1819799
• 摩尔折射率: 88.3322 cm^3
• 极化性: 32.101807 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.89
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 3