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

• ChemBase编号: 543255
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C20H17FN4O3/c21-14-3-5-15(6-4-14)28-12-18-23-10-16(19(26)24-18)20(27)25-9-7-17-13(11-25)2-1-8-22-17/h1-6,8,10H,7,9,11-12H2,(H,23,24,26)
• InChIKey: QCQJLSHFKZXEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-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-fluorophenoxymethyl)pyrimidin-4-ol
• 别名: 5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-2-[(4-fluorophenoxy)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.562461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.012187
• LogD (pH = 7.4): 3.0345638
• Log P: 3.0351562
• 摩尔折射率: 99.8789 cm^3
• 极化性: 37.310253 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.36
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4