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

• ChemBase编号: 663181
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c26-17(9-13-10-22-20(28)25-19(13)27)23-15-7-4-8-16-14(15)11-21-18(24-16)12-5-2-1-3-6-12/h1-3,5-6,10-11,15H,4,7-9H2,(H,23,26)(H2,22,25,27,28)
• InChIKey: DAKRJXVMYLEKRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.369227
• LogD (pH = 7.4): 1.367197
• Log P: 1.3694866
• 摩尔折射率: 111.7577 cm^3
• 极化性: 39.09343 Å^3
• 极化表面积: 113.08 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: 3
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 4