methyl[(1-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 582975
• 分子式: C15H21N9
• 平均质量: 327.38754
• 单一同位素质量: 327.19199172
• SMILES: c12c(N3CC(Cn4nnc(c4)CNC)CCC3)ncnc1[nH]cn2
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H21N9/c1-16-5-12-8-24(22-21-12)7-11-3-2-4-23(6-11)15-13-14(18-9-17-13)19-10-20-15/h8-11,16H,2-7H2,1H3,(H,17,18,19,20)
• InChIKey: RAOPNNAYILKMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-{[1-(9H-purin-6-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• Acid pKa: 9.847314
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.176999
• LogD (pH = 7.4): -0.33593887
• Log P: 0.30464092
• 摩尔折射率: 102.5539 cm^3
• 极化性: 34.329357 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -1.95
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 6