N,N-dimethyl-5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 754849
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(N(C)C)ccc(c1)CN(CCc1ccncc1)C
• Canonical SMILES: CN(Cc1ccc(nc1)N(C)C)CCc1ccncc1
• InChI: InChI=1S/C16H22N4/c1-19(2)16-5-4-15(12-18-16)13-20(3)11-8-14-6-9-17-10-7-14/h4-7,9-10,12H,8,11,13H2,1-3H3
• InChIKey: QLWJRNIBEARWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[2-(pyridin-4-yl)ethyl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-{[methyl(2-pyridin-4-ylethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1063452
• LogD (pH = 7.4): 0.744335
• Log P: 2.1949334
• 摩尔折射率: 84.3966 cm^3
• 极化性: 31.776958 Å^3
• 极化表面积: 32.26 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: 1.78
• LOG S: -0.38
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6