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

• ChemBase编号: 492850
• 分子式: C16H12N6O
• 平均质量: 304.30608
• 单一同位素质量: 304.10725903
• SMILES: c12c(=O)[nH]c(nc1ccc(c2)c1cc(n2nccc2)ncn1)C
• Canonical SMILES: Cc1nc2ccc(cc2c(=O)[nH]1)c1ncnc(c1)n1cccn1
• InChI: InChI=1S/C16H12N6O/c1-10-20-13-4-3-11(7-12(13)16(23)21-10)14-8-15(18-9-17-14)22-6-2-5-19-22/h2-9H,1H3,(H,20,21,23)
• InChIKey: ODNAMOJTMVMNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-methyl-6-[6-(pyrazol-1-yl)pyrimidin-4-yl]-3H-quinazolin-4-one
• 别名: 2-methyl-6-[6-(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): 1.5541648
• LogD (pH = 7.4): 1.5621959
• Log P: 1.5632819
• 摩尔折射率: 87.4936 cm^3
• 极化性: 32.387573 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: 1.43
• LOG S: -2.64
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2