5-(hydroxymethyl)-2-methyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 717069
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(CN2C(c3ncccc3)CCC2)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC1c1ccccn1)O)C
• InChI: InChI=1S/C17H21N3O2/c1-12-17(22)14(13(11-21)9-19-12)10-20-8-4-6-16(20)15-5-2-3-7-18-15/h2-3,5,7,9,16,21-22H,4,6,8,10-11H2,1H3
• InChIKey: WAKGFOSOCZAWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.308133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2544514
• LogD (pH = 7.4): 0.42291772
• Log P: 0.59459096
• 摩尔折射率: 85.0519 cm^3
• 极化性: 32.948948 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: 0.0
• LOG S: 0.52
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4