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

• ChemBase编号: 564537
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c12c(N3CCC(NCc4n5c(nn4)CCCCC5)CC3)ncnc1[nH]cn2
• Canonical SMILES: C1CCn2c(CC1)nnc2CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H25N9/c1-2-4-14-24-25-15(27(14)7-3-1)10-19-13-5-8-26(9-6-13)18-16-17(21-11-20-16)22-12-23-18/h11-13,19H,1-10H2,(H,20,21,22,23)
• InChIKey: ALJZEDSVMSOZDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.844337
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1270576
• LogD (pH = 7.4): -0.31142414
• Log P: 0.23131424
• 摩尔折射率: 105.0292 cm^3
• 极化性: 39.046864 Å^3
• 极化表面积: 100.44 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: 2
• Log P: 1.27
• LOG S: -1.96
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 4