2-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 648365
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cnc(nc1)C1CC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C21H24N4O/c1-4-18-13(3)17-8-12(2)7-15(19(17)25-18)9-24-21(26)16-10-22-20(23-11-16)14-5-6-14/h7-8,10-11,14,25H,4-6,9H2,1-3H3,(H,24,26)
• InChIKey: BHIDLXJZBREGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.113432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.77756
• LogD (pH = 7.4): 3.777566
• Log P: 3.777567
• 摩尔折射率: 104.1762 cm^3
• 极化性: 39.868214 Å^3
• 极化表面积: 70.67 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: 3.42
• LOG S: -4.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5