4-(5-methylpyridin-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 789171
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(c3ncc(cc3)C)(CC1)O)C(C)C)ncn2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H24N6O2/c1-13(2)16-10-15(24-19-22-12-23-26(16)19)18(27)25-8-6-20(28,7-9-25)17-5-4-14(3)11-21-17/h4-5,10-13,28H,6-9H2,1-3H3
• InChIKey: VUKHDPWRDTWVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5127621
• LogD (pH = 7.4): 1.6296191
• Log P: 1.6313525
• 摩尔折射率: 116.9888 cm^3
• 极化性: 39.39172 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.93
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 3