N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 865116
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1C)CNC(=O)C1CCN(CC1)C(C)C)O
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)19-6-4-12(5-7-19)15(21)16-9-13-8-14(20)18-11(3)17-13/h8,10,12H,4-7,9H2,1-3H3,(H,16,21)(H,17,18,20)
• InChIKey: OGWMDZMVURBOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.989257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.218432
• LogD (pH = 7.4): -0.80388415
• Log P: 1.2546927
• 摩尔折射率: 81.9298 cm^3
• 极化性: 31.341047 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.84
• LOG S: -1.93
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4