2-(4-methylphenyl)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrimidin-4-ol

• ChemBase编号: 454111
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C20H18N4O2/c1-13-4-6-14(7-5-13)18-22-11-16(19(25)23-18)20(26)24-10-8-17-15(12-24)3-2-9-21-17/h2-7,9,11H,8,10,12H2,1H3,(H,22,23,25)
• InChIKey: CGLDLDGFUIRBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.783141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7202253
• LogD (pH = 7.4): 3.7427175
• Log P: 3.7431924
• 摩尔折射率: 109.5283 cm^3
• 极化性: 37.507072 Å^3
• 极化表面积: 79.21 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: 1.39
• LOG S: -1.61
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2