2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 617278
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(nc(cc1C)C)C1CN(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N6/c1-14-12-15(2)24(21-14)17-6-11-23(13-17)16-4-9-22(10-5-16)18-19-7-3-8-20-18/h3,7-8,12,16-17H,4-6,9-11,13H2,1-2H3
• InChIKey: VYHVEPRSFWSXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8415122
• LogD (pH = 7.4): -0.25543886
• Log P: 1.3720858
• 摩尔折射率: 107.8482 cm^3
• 极化性: 36.166805 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3