4-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamido}benzamide

• ChemBase编号: 537454
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(cc(nc1C)C1CCN(CCC(=O)Nc2ccc(C(=O)N)cc2)CC1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H25N5O3/c1-13-22-17(12-19(27)23-13)14-6-9-25(10-7-14)11-8-18(26)24-16-4-2-15(3-5-16)20(21)28/h2-5,12,14H,6-11H2,1H3,(H2,21,28)(H,24,26)(H,22,23,27)
• InChIKey: JCEZGSXSDNUQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamido}benzamide
• IUPAC传统名: 4-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamido}benzamide
• 别名: 4-({3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanoyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.634293
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4954344
• LogD (pH = 7.4): 0.26700896
• Log P: 1.5093496
• 摩尔折射率: 108.0986 cm^3
• 极化性: 40.01108 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 6