5-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 534295
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)c2c(ncn1CCNc1[nH]c(=O)cc(n1)C)cccc2C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1cnc2c(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-4-3-5-12-14(10)15(23)21(9-18-12)7-6-17-16-19-11(2)8-13(22)20-16/h3-5,8-9H,6-7H2,1-2H3,(H2,17,19,20,22)
• InChIKey: WKDMYYYWRCQHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}quinazolin-4-one
• 别名: 5-methyl-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95068294
• LogD (pH = 7.4): 0.9764748
• Log P: 0.9845336
• 摩尔折射率: 89.6105 cm^3
• 极化性: 31.770546 Å^3
• 极化表面积: 86.16 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.31
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4