2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 632654
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H19N5O3/c1-10-13(18(26)20-11(2)19-10)8-16(24)23(3)9-15-21-14-7-5-4-6-12(14)17(25)22-15/h4-7H,8-9H2,1-3H3,(H,19,20,26)(H,21,22,25)
• InChIKey: WEWORIBEAQWKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.080438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67246896
• LogD (pH = 7.4): -0.6798822
• Log P: -0.6719548
• 摩尔折射率: 98.2387 cm^3
• 极化性: 35.622066 Å^3
• 极化表面积: 103.23 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.19
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 4