1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 652657
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1nc(c2ccccc2)ccn1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-26-14-11-17-7-8-18(15-20(17)26)22(27)24-13-10-21-23-12-9-19(25-21)16-5-3-2-4-6-16/h2-9,11-12,14-15H,10,13H2,1H3,(H,24,27)
• InChIKey: RSABSPZCGLANCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8417897
• LogD (pH = 7.4): 3.8418386
• Log P: 3.8418393
• 摩尔折射率: 106.2675 cm^3
• 极化性: 42.647236 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.13
• LOG S: -4.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5