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

• ChemBase编号: 587149
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O/c27-20(22-11-10-15-12-23-19-9-5-4-8-18(15)19)16-13-24-21(25-14-16)26-17-6-2-1-3-7-17/h1-9,12-14,23H,10-11H2,(H,22,27)(H,24,25,26)
• InChIKey: PHYVIAIEKZOOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756779
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3546546
• LogD (pH = 7.4): 3.3546581
• Log P: 3.35466
• 摩尔折射率: 105.5837 cm^3
• 极化性: 40.59987 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6