2,3,5-trimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 426480
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n2c(nn1)CCCCC2)C
• Canonical SMILES: Cc1cc(NCc2nnc3n2CCCCC3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H23N7/c1-11-9-15(24-17(19-11)12(2)13(3)22-24)18-10-16-21-20-14-7-5-4-6-8-23(14)16/h9,18H,4-8,10H2,1-3H3
• InChIKey: YVODOMXZJODMEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.172094
• LogD (pH = 7.4): 1.1727935
• Log P: 1.1728024
• 摩尔折射率: 105.9902 cm^3
• 极化性: 34.510105 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.44
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 3