3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)pyridin-2-amine

• ChemBase编号: 509303
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(cn(nc1)C)CN(Cc1c(nccc1)N)CC(C)C
• Canonical SMILES: CC(CN(Cc1cccnc1N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H23N5/c1-12(2)8-20(10-13-7-18-19(3)9-13)11-14-5-4-6-17-15(14)16/h4-7,9,12H,8,10-11H2,1-3H3,(H2,16,17)
• InChIKey: IUAVUYXAXDVNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)pyridin-2-amine
• IUPAC传统名: 3-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}pyridin-2-amine
• 别名: 3-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyridin-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.61
• LOG S: -1.56
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.62906164
• LogD (pH = 7.4): 1.1802053
• Log P: 1.8591381
• 摩尔折射率: 94.7179 cm^3
• 极化性: 31.304794 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1