N-methyl-3-{[methyl({[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amino]methyl}pyridin-2-amine

• ChemBase编号: 319763
• 分子式: C23H25N7
• 平均质量: 399.4915
• 单一同位素质量: 399.21714384
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(Cc1c(nccc1)NC)C)c1ccccc1
• Canonical SMILES: CNc1ncccc1CN(C(c1nnnn1c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C23H25N7/c1-17-10-7-8-14-20(17)30-23(26-27-28-30)21(18-11-5-4-6-12-18)29(3)16-19-13-9-15-25-22(19)24-2/h4-15,21H,16H2,1-3H3,(H,24,25)
• InChIKey: LFTHRRRANJNODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[methyl({[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amino]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[methyl({[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl](phenyl)methyl})amino]methyl}pyridin-2-amine
• 别名: N-methyl-3-({methyl[[1-(2-methylphenyl)-1H-tetrazol-5-yl](phenyl)methyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.560196
• LogD (pH = 7.4): 4.0395045
• Log P: 4.0491204
• 摩尔折射率: 123.2247 cm^3
• 极化性: 45.75566 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.58
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7