2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 433738
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O3/c1-13-11-26(21(29)25-20(13)28)12-18(27)23-16-8-5-9-17-15(16)10-22-19(24-17)14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,23,27)(H,25,28,29)
• InChIKey: DDTMYBLOAQECHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9827423
• LogD (pH = 7.4): 1.9819069
• Log P: 1.9829866
• 摩尔折射率: 116.4726 cm^3
• 极化性: 40.930416 Å^3
• 极化表面积: 104.29 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: 2.21
• LOG S: -3.94
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 4