5-(2-phenylazetidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 552819
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)O)C(CC1)c1ccccc1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C19H16N4O2/c24-18-15(12-21-17(22-18)14-7-4-9-20-11-14)19(25)23-10-8-16(23)13-5-2-1-3-6-13/h1-7,9,11-12,16H,8,10H2,(H,21,22,24)
• InChIKey: JLAYGZFMMWBWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylazetidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(2-phenylazetidine-1-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-[(2-phenylazetidin-1-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.735677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0881722
• LogD (pH = 7.4): 3.0958498
• Log P: 3.0961473
• 摩尔折射率: 104.3219 cm^3
• 极化性: 35.752476 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3