N,N-diethyl-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 339566
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c(CNCc2n(ccn2)C)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1nccn1C)CC
• InChI: InChI=1S/C15H23N5/c1-4-20(5-2)15-13(7-6-8-18-15)11-16-12-14-17-9-10-19(14)3/h6-10,16H,4-5,11-12H2,1-3H3
• InChIKey: NIUCXLVEKAGLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-({[(1-methylimidazol-2-yl)methyl]amino}methyl)pyridin-2-amine
• 别名: N,N-diethyl-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29605868
• LogD (pH = 7.4): 1.5231082
• Log P: 1.6328851
• 摩尔折射率: 83.1795 cm^3
• 极化性: 31.31117 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.22
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4