N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 348725
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCc1c(nc(nc1C)O)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O2/c1-11-12(2)22-18-7-5-15(9-17(11)18)10-21-19(25)8-6-16-13(3)23-20(26)24-14(16)4/h5,7,9,22H,6,8,10H2,1-4H3,(H,21,25)(H,23,24,26)
• InChIKey: IQLJJOXKGWIGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.361568
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7229578
• LogD (pH = 7.4): 2.722964
• Log P: 2.7229648
• 摩尔折射率: 102.3497 cm^3
• 极化性: 39.56979 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5