2-cyclopropyl-5-[2-(3-fluorophenyl)azepane-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 428048
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCCC1)c1c(nc(nc1)C1CC1)O
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C20H22FN3O2/c21-15-6-4-5-14(11-15)17-7-2-1-3-10-24(17)20(26)16-12-22-18(13-8-9-13)23-19(16)25/h4-6,11-13,17H,1-3,7-10H2,(H,22,23,25)
• InChIKey: BYBRADKADBQLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[2-(3-fluorophenyl)azepane-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[2-(3-fluorophenyl)azepane-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[2-(3-fluorophenyl)azepan-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.884477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.664761
• LogD (pH = 7.4): 4.664626
• Log P: 4.664765
• 摩尔折射率: 97.1543 cm^3
• 极化性: 36.30441 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: 2.21
• LOG S: -3.68
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3