2-cyclopropyl-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 472483
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H18FN3O2/c20-15-5-3-12(4-6-15)13-7-9-23(10-8-13)19(25)16-11-21-17(14-1-2-14)22-18(16)24/h3-7,11,14H,1-2,8-10H2,(H,21,22,24)
• InChIKey: PKFOLIFQRVHBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.887732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9747732
• LogD (pH = 7.4): 3.9746397
• Log P: 3.974777
• 摩尔折射率: 93.6101 cm^3
• 极化性: 34.29703 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.91
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3