4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 531558
• 分子式: C15H19N9
• 平均质量: 325.37166
• 单一同位素质量: 325.17634165
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H19N9/c1-23-14(18-10-19-23)11-6-7-16-15(20-11)17-9-13-22-21-12-5-3-2-4-8-24(12)13/h6-7,10H,2-5,8-9H2,1H3,(H,16,17,20)
• InChIKey: RDBRKBZAFFLPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5339513
• LogD (pH = 7.4): 0.53484744
• Log P: 0.5348596
• 摩尔折射率: 114.2145 cm^3
• 极化性: 33.3694 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.87
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4