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

• ChemBase编号: 656412
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1cnc(nc1)c1cnccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-3-19-14(2)18-9-15(6-7-20(18)27-19)10-26-22(28)17-12-24-21(25-13-17)16-5-4-8-23-11-16/h4-9,11-13,27H,3,10H2,1-2H3,(H,26,28)
• InChIKey: SIFGQKVOCZFGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.163815
• LogD (pH = 7.4): 3.1720285
• Log P: 3.1721354
• 摩尔折射率: 120.3656 cm^3
• 极化性: 42.786835 Å^3
• 极化表面积: 83.56 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: 3.35
• LOG S: -4.77
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5