1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 669135
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nc(c1)N1CCC(c2ncc(cc2)C)(CC1)O)C)n1nccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-14-4-5-16(20-13-14)19(26)6-10-24(11-7-19)17-12-18(23-15(2)22-17)25-9-3-8-21-25/h3-5,8-9,12-13,26H,6-7,10-11H2,1-2H3
• InChIKey: FUAMSNPXQNPTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2264518
• LogD (pH = 7.4): 2.4512591
• Log P: 2.529681
• 摩尔折射率: 101.5028 cm^3
• 极化性: 37.406162 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.397721

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3