4-(5-methylpyridin-2-yl)-1-[6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 795222
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(cc(ncn1)C(C)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)15-10-17(21-12-20-15)22-8-6-18(23,7-9-22)16-5-4-14(3)11-19-16/h4-5,10-13,23H,6-9H2,1-3H3
• InChIKey: IABNXPKFGXLWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.294407
• LogD (pH = 7.4): 2.7661324
• Log P: 2.77503
• 摩尔折射率: 91.9961 cm^3
• 极化性: 34.672417 Å^3
• 极化表面积: 62.14 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.95
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3