4-methyl-2-propyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 456831
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H23N5/c1-3-5-15-18-12(2)10-16(19-15)21-9-4-6-13(11-21)14-7-8-17-20-14/h7-8,10,13H,3-6,9,11H2,1-2H3,(H,17,20)
• InChIKey: OETCZACPJJRAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidine
• 别名: 4-methyl-2-propyl-6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.35687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7791939
• LogD (pH = 7.4): 2.971776
• Log P: 3.0689452
• 摩尔折射率: 86.2369 cm^3
• 极化性: 31.685207 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4