4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 583995
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1c(N2CCC(CC2)NCCc2c([nH]c3c2cccc3)C)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N6/c1-14-13-20(26-21(22)24-14)27-11-8-16(9-12-27)23-10-7-17-15(2)25-19-6-4-3-5-18(17)19/h3-6,13,16,23,25H,7-12H2,1-2H3,(H2,22,24,26)
• InChIKey: YSSARHYZQJGMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.8327
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3847764
• LogD (pH = 7.4): -0.7764297
• Log P: 2.6886828
• 摩尔折射率: 112.4625 cm^3
• 极化性: 42.774075 Å^3
• 极化表面积: 82.86 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: 3
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.27
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5