N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 693469
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1cnc(nc1)Nc1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1cc2c([nH]1)cccc2)C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15(20-12-16-8-6-7-11-19(16)26-20)27(2)21(28)17-13-23-22(24-14-17)25-18-9-4-3-5-10-18/h3-15,26H,1-2H3,(H,23,24,25)
• InChIKey: IEOSZNXQXBGWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(1H-indol-2-yl)ethyl]-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.807585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6262457
• LogD (pH = 7.4): 3.6262493
• Log P: 3.626251
• 摩尔折射率: 110.0217 cm^3
• 极化性: 42.443142 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5