N,N-dimethyl-5-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 627431
• 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(CN(C(c2cnccc2)C)C)c1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H22N4/c1-13(15-6-5-9-17-11-15)20(4)12-14-7-8-16(18-10-14)19(2)3/h5-11,13H,12H2,1-4H3
• InChIKey: ISLRHIODIXYVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-{[methyl(1-pyridin-3-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): -0.12112249
• LogD (pH = 7.4): 1.6571845
• Log P: 2.3228474
• 摩尔折射率: 84.0604 cm^3
• 极化性: 31.853872 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 1.89
• LOG S: -0.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5