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

• ChemBase编号: 394068
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(N(CCc1c[nH]c2c1cccc2)C1CCCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C1CCCCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-22-25-15-18(16-26-22)23(28)27(19-8-4-3-5-9-19)13-12-17-14-24-21-11-7-6-10-20(17)21/h6-7,10-11,14-16,19,24H,2-5,8-9,12-13H2,1H3
• InChIKey: RTQUIUKJCIPHHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.268368
• LogD (pH = 7.4): 4.2683797
• Log P: 4.2683797
• 摩尔折射率: 112.3137 cm^3
• 极化性: 43.80143 Å^3
• 极化表面积: 61.88 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: 3.41
• LOG S: -4.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6