[4-methyl-5-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 411340
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cnc(nc2)c2ncccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-25-17(13-27)23-24-19(25)15-5-8-26(9-6-15)12-14-10-21-18(22-11-14)16-4-2-3-7-20-16/h2-4,7,10-11,15,27H,5-6,8-9,12-13H2,1H3
• InChIKey: FEBLZEIHYSBZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methanol
• 别名: (4-methyl-5-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1270192
• LogD (pH = 7.4): -0.35738292
• Log P: 0.3129724
• 摩尔折射率: 114.5947 cm^3
• 极化性: 39.442722 Å^3
• 极化表面积: 92.85 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: 7
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.07
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5