N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 544200
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(cc(nc1)CNC(=O)CC1CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C15H24N4O2/c1-2-5-19-6-3-12(4-7-19)8-14(20)16-10-13-9-15(21)18-11-17-13/h9,11-12H,2-8,10H2,1H3,(H,16,20)(H,17,18,21)
• InChIKey: DJBQCSKIBYDWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.730868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4179523
• LogD (pH = 7.4): -1.0176132
• Log P: 0.9212723
• 摩尔折射率: 81.9857 cm^3
• 极化性: 31.416025 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: -0.67
• LOG S: -2.07
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6