2-methyl-6-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 715902
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c12c(=O)[nH]c(nc1ccc(c2)c1cc(n2ncc(c2)C)ncn1)C
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)[nH]1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C17H14N6O/c1-10-7-20-23(8-10)16-6-15(18-9-19-16)12-3-4-14-13(5-12)17(24)22-11(2)21-14/h3-9H,1-2H3,(H,21,22,24)
• InChIKey: LJKQNUNACCSPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-methyl-6-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]-3H-quinazolin-4-one
• 别名: 2-methyl-6-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.943757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0661035
• LogD (pH = 7.4): 2.0755982
• Log P: 2.0767033
• 摩尔折射率: 92.5348 cm^3
• 极化性: 34.151237 Å^3
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.97
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2