4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase编号: 629347
• 分子式: C16H19N9O2
• 平均质量: 369.38116
• 单一同位素质量: 369.16617089
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H19N9O2/c26-15(19-7-14-23-22-13-4-2-1-3-5-25(13)14)11-6-18-12(21-16(11)27)8-24-10-17-9-20-24/h6,9-10H,1-5,7-8H2,(H,19,26)(H,18,21,27)
• InChIKey: AOQLZEFJTMJWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.77026
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.04488583
• LogD (pH = 7.4): -0.044474736
• Log P: -0.044287592
• 摩尔折射率: 109.7379 cm^3
• 极化性: 35.118458 Å^3
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.39
• 极化表面积: 136.53 Å^2
• 可自由旋转的化学键: 5