4,5-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 450409
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(c(ncn1)C)C)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1ncnc(c1C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H23N5/c1-13-14(2)17-12-18-16(13)20-9-4-15(5-10-20)6-11-21-8-3-7-19-21/h3,7-8,12,15H,4-6,9-11H2,1-2H3
• InChIKey: OYICVVJWDMCKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine
• 别名: 4,5-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9862592
• LogD (pH = 7.4): 2.4509962
• Log P: 2.4619865
• 摩尔折射率: 97.0175 cm^3
• 极化性: 31.685827 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.06
• LOG S: -4.06
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4