6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 741518
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-20(2,3)17-11-16(22-19(26)23-17)18(25)24(4)12-13-9-10-21-15-8-6-5-7-14(13)15/h5-11H,12H2,1-4H3,(H,22,23,26)
• InChIKey: AYPHXEWRHYUWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-N-methyl-2-oxo-N-(quinolin-4-ylmethyl)-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.558567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5274312
• LogD (pH = 7.4): 2.533232
• Log P: 2.5593688
• 摩尔折射率: 100.7125 cm^3
• 极化性: 39.372723 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.08
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4