2-(2-methyl-1H-indol-3-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 499397
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C23H23N5O/c1-14-19(18-6-4-5-7-21(18)26-14)12-22(29)27-15(2)20-13-25-23(28-16(20)3)17-8-10-24-11-9-17/h4-11,13,15,26H,12H2,1-3H3,(H,27,29)
• InChIKey: LOJQVGNMRDKJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-(2-methyl-1H-indol-3-yl)-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.199164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8641028
• LogD (pH = 7.4): 2.866795
• Log P: 2.8668296
• 摩尔折射率: 123.8621 cm^3
• 极化性: 44.84767 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: 2.39
• LOG S: -4.05
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5