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

• ChemBase编号: 486468
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-13-16(22(29)25-14(2)24-13)11-20(28)26-18-9-6-10-19-17(18)12-23-21(27-19)15-7-4-3-5-8-15/h3-5,7-8,12,18H,6,9-11H2,1-2H3,(H,26,28)(H,24,25,29)
• InChIKey: XBSBAIHBRRKMKY-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-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8982924
• LogD (pH = 7.4): 1.8926103
• Log P: 1.8986099
• 摩尔折射率: 120.9572 cm^3
• 极化性: 42.27496 Å^3
• 极化表面积: 96.34 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: 2.85
• LOG S: -4.47
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4