5-({ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 568593
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cnc(N(C)C)cc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H27N5/c1-7-22(12-16-13(2)19-21(6)14(16)3)11-15-8-9-17(18-10-15)20(4)5/h8-10H,7,11-12H2,1-6H3
• InChIKey: KUEJEZUHTHXTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({ethyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-({ethyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15608963
• LogD (pH = 7.4): 1.6162196
• Log P: 2.2395442
• 摩尔折射率: 105.1917 cm^3
• 极化性: 34.829857 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6