N-cyclohexyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 641892
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(CCc2c[nH]c3c2cccc3)C2CCCCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(C1CCCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-15-23-14-19(21(27)25-15)22(28)26(17-7-3-2-4-8-17)12-11-16-13-24-20-10-6-5-9-18(16)20/h5-6,9-10,13-14,17,24H,2-4,7-8,11-12H2,1H3,(H,23,25,27)
• InChIKey: BBZNEPGBERMBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-cyclohexyl-4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.616329
• LogD (pH = 7.4): 4.616212
• Log P: 4.6163344
• 摩尔折射率: 109.9812 cm^3
• 极化性: 42.5476 Å^3
• 极化表面积: 82.11 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: 2.83
• LOG S: -4.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5