1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 680737
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N5/c1-3-18-14-22(26-16(2)25-18)27-12-9-19(10-13-27)23-11-8-17-15-24-21-7-5-4-6-20(17)21/h4-7,14-15,19,23-24H,3,8-13H2,1-2H3
• InChIKey: DKNUEAOJQVPOKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.167574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69972694
• LogD (pH = 7.4): 1.0785505
• Log P: 3.9787464
• 摩尔折射率: 111.9177 cm^3
• 极化性: 43.500736 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 3.08
• LOG S: -3.47
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6