N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 838305
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCc1cc2c(c([nH]c2cc1)C)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-11(2)7-15-9-18(24-20(26)23-15)19(25)21-10-14-5-6-17-16(8-14)12(3)13(4)22-17/h5-6,8-9,11,22H,7,10H2,1-4H3,(H,21,25)(H,23,24,26)
• InChIKey: KSSWHTQOQQPLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627914
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9783683
• LogD (pH = 7.4): 2.9761279
• Log P: 2.978397
• 摩尔折射率: 103.4518 cm^3
• 极化性: 39.64252 Å^3
• 极化表面积: 86.35 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: 3
• Log P: 3.29
• LOG S: -4.58
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5