4-(4-{[2-(1H-indol-1-yl)ethyl](methyl)amino}piperidin-1-yl)-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 402165
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1c(N2CCC(CC2)N(CCn2ccc3c2cccc3)C)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCC(CC1)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C22H30N6/c1-17-16-21(25-22(23-2)24-17)28-12-9-19(10-13-28)26(3)14-15-27-11-8-18-6-4-5-7-20(18)27/h4-8,11,16,19H,9-10,12-15H2,1-3H3,(H,23,24,25)
• InChIKey: KHFKNYWRZANJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.997635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.060729
• LogD (pH = 7.4): 0.20482157
• Log P: 3.1861362
• 摩尔折射率: 117.719 cm^3
• 极化性: 44.699104 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.54
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6