5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 765525
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-5-14-9-21-23-17(14)15-7-6-8-24(11-15)19(25)16-10-20-18(12(2)3)22-13(16)4/h9-10,12,15H,5-8,11H2,1-4H3,(H,21,23)
• InChIKey: KWTKAVCXGHULAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-isopropyl-4-methylpyrimidine
• 别名: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-isopropyl-4-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5252306
• LogD (pH = 7.4): 2.5254774
• Log P: 2.5254805
• 摩尔折射率: 99.9823 cm^3
• 极化性: 37.076122 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4