1-{2-[3-(hydroxymethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 459611
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C15H17N3O2/c19-10-11-2-1-3-12(8-11)15-16-6-4-14(17-15)18-7-5-13(20)9-18/h1-4,6,8,13,19-20H,5,7,9-10H2
• InChIKey: PYOHJMZHXMJSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(hydroxymethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[3-(hydroxymethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[3-(hydroxymethyl)phenyl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.53719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4684225
• LogD (pH = 7.4): 1.729668
• Log P: 1.7343053
• 摩尔折射率: 88.5503 cm^3
• 极化性: 29.65778 Å^3
• 极化表面积: 69.48 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: 2
• Log P: -0.41
• LOG S: -0.83
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3