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

• ChemBase编号: 861659
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(c(ncc1CO)C)O)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1nncn1C(C)C)C)O)C
• InChI: InChI=1S/C15H23N5O2/c1-10(2)20-9-17-18-14(20)7-19(4)6-13-12(8-21)5-16-11(3)15(13)22/h5,9-10,21-22H,6-8H2,1-4H3
• InChIKey: IKZNUJNNDGSTCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.20731
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2314825
• LogD (pH = 7.4): -0.6090354
• Log P: -0.52679783
• 摩尔折射率: 87.0068 cm^3
• 极化性: 32.292423 Å^3
• 极化表面积: 87.3 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: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.91
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6