N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 457227
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1c(c(C(=O)NC2Cc3c(C2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H16N4O2/c24-18(22-15-8-12-4-1-2-5-13(12)9-15)16-11-21-17(23-19(16)25)14-6-3-7-20-10-14/h1-7,10-11,15H,8-9H2,(H,22,24)(H,21,23,25)
• InChIKey: BVODFMVSNMAJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7508545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2592354
• LogD (pH = 7.4): 3.2669268
• Log P: 3.2672174
• 摩尔折射率: 104.5934 cm^3
• 极化性: 35.752186 Å^3
• 极化表面积: 88.0 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: 2.54
• LOG S: -3.79
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3