5-methyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 625359
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(=O)n(cnc2c1c(ccc2)C)C(Cc1nccnc1)C
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)C(Cc1cnccn1)C
• InChI: InChI=1S/C16H16N4O/c1-11-4-3-5-14-15(11)16(21)20(10-19-14)12(2)8-13-9-17-6-7-18-13/h3-7,9-10,12H,8H2,1-2H3
• InChIKey: XZAPWFCOFXEVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(pyrazin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-[1-(pyrazin-2-yl)propan-2-yl]quinazolin-4-one
• 别名: 5-methyl-3-(1-methyl-2-pyrazin-2-ylethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4848005
• LogD (pH = 7.4): 1.4860117
• Log P: 1.4860271
• 摩尔折射率: 81.7321 cm^3
• 极化性: 30.06995 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.08
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3