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

• ChemBase编号: 780113
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(CN(C(c2cnccc2)CC)C)c(c(ncc1CO)C)O
• Canonical SMILES: CCC(c1cccnc1)N(Cc1c(CO)cnc(c1O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-16(13-6-5-7-18-8-13)20(3)10-15-14(11-21)9-19-12(2)17(15)22/h5-9,16,21-22H,4,10-11H2,1-3H3
• InChIKey: ZMECWEGCWCWGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.492243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4754565
• LogD (pH = 7.4): 0.2659717
• Log P: 0.6035466
• 摩尔折射率: 87.2306 cm^3
• 极化性: 33.676853 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -0.03
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6