4-methyl-6-[4-({[1-(pyrrolidin-1-yl)cyclohexyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 603952
• 分子式: C21H36N6
• 平均质量: 372.55074
• 单一同位素质量: 372.30014518
• SMILES: n1c(N2CCC(NCC3(N4CCCC4)CCCCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCC1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C21H36N6/c1-17-15-19(25-20(22)24-17)26-13-7-18(8-14-26)23-16-21(9-3-2-4-10-21)27-11-5-6-12-27/h15,18,23H,2-14,16H2,1H3,(H2,22,24,25)
• InChIKey: QJKNKNWZMSQMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-({[1-(pyrrolidin-1-yl)cyclohexyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-({[1-(pyrrolidin-1-yl)cyclohexyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[(1-pyrrolidin-1-ylcyclohexyl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.932504
• LogD (pH = 7.4): -1.6799853
• Log P: 2.5247066
• 摩尔折射率: 113.3226 cm^3
• 极化性: 42.91229 Å^3
• 极化表面积: 70.31 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: 2
• Log P: 2.98
• LOG S: -3.45
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5