5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase编号: 645094
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: N1(C(c2ccc(cc2)F)CCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O/c1-22-12-17-19-9-13(10-20-17)11-21-8-2-3-16(21)14-4-6-15(18)7-5-14/h4-7,9-10,16H,2-3,8,11-12H2,1H3
• InChIKey: CIBLCLZIPZFLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• 别名: 5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6534864
• LogD (pH = 7.4): 2.2572002
• Log P: 2.5657294
• 摩尔折射率: 84.383 cm^3
• 极化性: 32.157875 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.46
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5