N-(3-hydroxypropyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 781687
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC(C1)C(=O)NCCCO
• InChI: InChI=1S/C17H28N4O2/c1-3-6-15-19-13(2)11-16(20-15)21-9-4-7-14(12-21)17(23)18-8-5-10-22/h11,14,22H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: AOYVGBNUSZMYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.282927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3897503
• LogD (pH = 7.4): 1.58515
• Log P: 1.6821644
• 摩尔折射率: 92.0127 cm^3
• 极化性: 34.570633 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.47
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7