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

• ChemBase编号: 503638
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: Nc1nc2[nH]cnc2c(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H23N9/c18-17-21-14-13(19-10-20-14)16(22-17)25-8-5-11(6-9-25)15-24-23-12-4-2-1-3-7-26(12)15/h10-11H,1-9H2,(H3,18,19,20,21,22)
• InChIKey: XKFCOVVEZCRMFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.705917
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0301605
• LogD (pH = 7.4): 1.0305436
• Log P: 1.0325434
• 摩尔折射率: 101.8165 cm^3
• 极化性: 36.750336 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.17
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 2