N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 456927
• 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)CCCN1CCCCC1)O
• Canonical SMILES: O=C(NCc1cc(O)nc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C15H24N4O2/c1-12-17-13(10-15(21)18-12)11-16-14(20)6-5-9-19-7-3-2-4-8-19/h10H,2-9,11H2,1H3,(H,16,20)(H,17,18,21)
• InChIKey: UILJRURGWACRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.996583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2662554
• LogD (pH = 7.4): -0.8815123
• Log P: 1.2209848
• 摩尔折射率: 82.0615 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.06
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6