3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase编号: 665360
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1c(cc([nH]1)CN(Cc1c(nccc1)N)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cccnc1N
• InChI: InChI=1S/C15H23N5/c1-15(2,3)13-8-12(18-19-13)10-20(4)9-11-6-5-7-17-14(11)16/h5-8H,9-10H2,1-4H3,(H2,16,17)(H,18,19)
• InChIKey: XGRWEEPEAKRVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)pyridin-2-amine
• IUPAC传统名: 3-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)pyridin-2-amine
• 别名: 3-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0955975
• LogD (pH = 7.4): 2.2662897
• Log P: 2.3420665
• 摩尔折射率: 83.9291 cm^3
• 极化性: 31.304941 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.92
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5