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

• ChemBase编号: 484927
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2c(c(ncc2CO)C)O)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC1c1[nH]c2c(n1)c(C)ccc2)O)C
• InChI: InChI=1S/C20H24N4O2/c1-12-5-3-6-16-18(12)23-20(22-16)17-7-4-8-24(17)10-15-14(11-25)9-21-13(2)19(15)26/h3,5-6,9,17,25-26H,4,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: JWRCLHZBBCNSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.271975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.051477455
• LogD (pH = 7.4): 1.5544137
• Log P: 1.6567307
• 摩尔折射率: 101.0097 cm^3
• 极化性: 39.934982 Å^3
• 极化表面积: 85.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.02
• 极化表面积: 85.27 Å^2