4-methyl-6-(4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 577857
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C21H29N7/c1-15(2)13-28-18-7-5-4-6-17(18)24-20(28)14-26-8-10-27(11-9-26)19-12-16(3)23-21(22)25-19/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,22,23,25)
• InChIKey: NHORHBDVPYHWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• 别名: 4-{4-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5347902
• LogD (pH = 7.4): 2.4168983
• Log P: 3.1324637
• 摩尔折射率: 114.2434 cm^3
• 极化性: 43.7905 Å^3
• 极化表面积: 76.1 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.51
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5