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

• ChemBase编号: 856665
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(N2CC(c3[nH]ncc3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1ccn[nH]1)C
• InChI: InChI=1S/C16H23N5/c1-3-5-13-10-17-12(2)19-16(13)21-9-4-6-14(11-21)15-7-8-18-20-15/h7-8,10,14H,3-6,9,11H2,1-2H3,(H,18,20)
• InChIKey: FODNGPHJKFDZIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.356866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4897747
• LogD (pH = 7.4): 3.1199179
• Log P: 3.1392934
• 摩尔折射率: 86.6607 cm^3
• 极化性: 31.686445 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