2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 761204
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O3/c25-17(16-7-3-4-10-21-16)13-8-11-24(12-9-13)20(27)18-22-15-6-2-1-5-14(15)19(26)23-18/h1-7,10,13,17,25H,8-9,11-12H2,(H,22,23,26)
• InChIKey: JNDMEWKXVMAWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-3H-quinazolin-4-one
• 别名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}carbonyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.76502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90087396
• LogD (pH = 7.4): 0.81665874
• Log P: 0.9523334
• 摩尔折射率: 101.0215 cm^3
• 极化性: 37.68471 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -1.77
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3