2-(4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 733722
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)CO)C)C1CN(c2nc(c3c(O)cccc3)nc(c2)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H24N6O2/c1-13-10-17(22-19(21-13)15-7-3-4-8-16(15)28)26-9-5-6-14(11-26)20-24-23-18(12-27)25(20)2/h3-4,7-8,10,14,27-28H,5-6,9,11-12H2,1-2H3
• InChIKey: QBSDJAJXIBVBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3472
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8162025
• LogD (pH = 7.4): 1.7578323
• Log P: 1.9676434
• 摩尔折射率: 119.7414 cm^3
• 极化性: 40.477226 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.17
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4