3-(hydroxymethyl)-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 657938
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(CC2)(O)CO)cn1
• Canonical SMILES: OCC1(O)CCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-14-20(25)8-9-23(13-20)12-15-10-21-19(22-11-15)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,10-11,24-25H,8-9,12-14H2
• InChIKey: QXNPCKGIRMYOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66910285
• LogD (pH = 7.4): 1.0901562
• Log P: 1.7124199
• 摩尔折射率: 108.1671 cm^3
• 极化性: 39.4464 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4