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

• ChemBase编号: 545798
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(ncc2)C(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-12(2)17-18-7-5-15(19-17)10-21-8-6-16(11-21)22-14(4)9-13(3)20-22/h5,7,9,12,16H,6,8,10-11H2,1-4H3
• InChIKey: QJVCBSFKKKSXAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79471666
• LogD (pH = 7.4): 2.1466277
• Log P: 2.286393
• 摩尔折射率: 99.8688 cm^3
• 极化性: 33.83425 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: 1.39
• LOG S: -1.56
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4