N,N-dimethyl-5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}pyridin-2-amine

• ChemBase编号: 377213
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H24N6/c1-12(2)21-11-17-18-15(21)10-20(5)9-13-6-7-14(16-8-13)19(3)4/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: ZWNVHLGGXFBZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}pyridin-2-amine
• IUPAC传统名: 5-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4071236
• LogD (pH = 7.4): 1.0959593
• Log P: 1.1152484
• 摩尔折射率: 88.3606 cm^3
• 极化性: 32.269245 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6