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

• ChemBase编号: 506468
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1c(c(ncc1CO)C)O)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1[nH]c2c(n1)cc(cc2)C)C)O)C
• InChI: InChI=1S/C18H22N4O2/c1-11-4-5-15-16(6-11)21-17(20-15)9-22(3)8-14-13(10-23)7-19-12(2)18(14)24/h4-7,23-24H,8-10H2,1-3H3,(H,20,21)
• InChIKey: UUSKNLVVBPNWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.21823
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.022612583
• LogD (pH = 7.4): 1.1972799
• Log P: 1.1253597
• 摩尔折射率: 93.7234 cm^3
• 极化性: 36.97847 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.85
• LOG S: -2.15
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5