5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 746683
• 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(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H25N5/c1-13-9-14(2)22(19-13)16-7-8-21(12-16)11-15-5-6-17(18-10-15)20(3)4/h5-6,9-10,16H,7-8,11-12H2,1-4H3
• InChIKey: MXUHEHXXDRAZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.702559
• LogD (pH = 7.4): 1.0913974
• Log P: 1.9081858
• 摩尔折射率: 102.4861 cm^3
• 极化性: 34.10129 Å^3
• 极化表面积: 37.19 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: 1.97
• LOG S: -2.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4