2-(phenoxymethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 420482
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)13-7-4-8-23(13)16(25)12-9-21-14(22-15(12)24)10-26-11-5-2-1-3-6-11/h1-3,5-6,9,13H,4,7-8,10H2,(H,21,22,24)
• InChIKey: DIENCIBJLVCJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(phenoxymethyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(phenoxymethyl)-5-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.556372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6716237
• LogD (pH = 7.4): 3.671333
• Log P: 3.6716275
• 摩尔折射率: 87.1363 cm^3
• 极化性: 31.999475 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5