2-cyclohexyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 569248
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H29N5/c1-15-10-16(2)25(23-15)19-8-9-24(14-19)13-17-11-21-20(22-12-17)18-6-4-3-5-7-18/h10-12,18-19H,3-9,13-14H2,1-2H3
• InChIKey: VUVHYJXXXGVPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8062074
• LogD (pH = 7.4): 2.4929287
• Log P: 2.9175658
• 摩尔折射率: 112.3918 cm^3
• 极化性: 38.631344 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.86
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4