N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 642523
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12c(N3CCC(N(Cc4nc5c([nH]4)ccc(c5)C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H24N8/c1-13-3-4-15-16(9-13)26-17(25-15)10-27(2)14-5-7-28(8-6-14)20-18-19(22-11-21-18)23-12-24-20/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,25,26)(H,21,22,23,24)
• InChIKey: CKGJBGZBWLCXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.848214
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.593269
• LogD (pH = 7.4): 1.272956
• Log P: 1.9227308
• 摩尔折射率: 109.6699 cm^3
• 极化性: 42.70796 Å^3
• 极化表面积: 89.62 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.64
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4