2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 413598
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: [nH]1c2c(c(c1)CCNc1nc(nc(c1)C1CCNCC1)C)cccc2C
• Canonical SMILES: Cc1nc(NCCc2c[nH]c3c2cccc3C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C21H27N5/c1-14-4-3-5-18-17(13-24-21(14)18)8-11-23-20-12-19(25-15(2)26-20)16-6-9-22-10-7-16/h3-5,12-13,16,22,24H,6-11H2,1-2H3,(H,23,25,26)
• InChIKey: BAPHTGFFYMJQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.483461
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0985831
• LogD (pH = 7.4): 1.0749328
• Log P: 3.5738142
• 摩尔折射率: 108.3724 cm^3
• 极化性: 41.574093 Å^3
• 极化表面积: 65.63 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: 3.48
• LOG S: -3.71
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5