N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 350594
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(nc(nc1)C(C)C)C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-11(2)19-21-10-17(14(5)24-19)20(25)22-9-15-6-7-18-16(8-15)12(3)13(4)23-18/h6-8,10-11,23H,9H2,1-5H3,(H,22,25)
• InChIKey: FGRDJJJLXYIWHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.528296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4555972
• LogD (pH = 7.4): 3.4557114
• Log P: 3.455713
• 摩尔折射率: 101.0047 cm^3
• 极化性: 38.758587 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4