2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 661782
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1)N
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C20H20N6O2/c21-20-23-13(10-18(28)26-20)9-17(27)24-15-7-4-8-16-14(15)11-22-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,10-11,15H,4,7-9H2,(H,24,27)(H3,21,23,26,28)
• InChIKey: AWZBMHVAGNTFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141168
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5954779
• LogD (pH = 7.4): 1.6052763
• Log P: 1.612672
• 摩尔折射率: 115.1679 cm^3
• 极化性: 39.7359 Å^3
• 极化表面积: 122.36 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: 2.04
• LOG S: -3.69
• 极化表面积: 126.65 Å^2
• 可自由旋转的化学键: 4