1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 606899
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(c2nc(nc(c2)O)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)18-20-7-10-24(18)13(3)19(26)23-8-5-15(6-9-23)16-11-17(25)22-14(4)21-16/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,21,22,25)
• InChIKey: YJCBXDBLVHXPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 6-{1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.001096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4962406
• LogD (pH = 7.4): 2.3858526
• Log P: 2.521652
• 摩尔折射率: 99.7165 cm^3
• 极化性: 37.99166 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4