3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol

• ChemBase编号: 580301
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N1(CC(c2cc(c3cc(O)ccc3)ncc2)CC1)Cc1cncnc1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1cncnc1
• InChI: InChI=1S/C20H20N4O/c25-19-3-1-2-17(8-19)20-9-16(4-6-23-20)18-5-7-24(13-18)12-15-10-21-14-22-11-15/h1-4,6,8-11,14,18,25H,5,7,12-13H2
• InChIKey: FELLEHJZYPXCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol
• IUPAC传统名: 3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol
• 别名: 3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.61
• 极化表面积: 62.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.660551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5314306
• LogD (pH = 7.4): 1.2336717
• Log P: 2.1869926
• 摩尔折射率: 97.9608 cm^3
• 极化性: 38.744072 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4