N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 353503
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(nncc1c1c(C)cccc1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nncc(n1)c1ccccc1C)C
• InChI: InChI=1S/C19H27N5/c1-15-9-5-6-10-16(15)17-13-21-23-18(22-17)20-14-19(24(2)3)11-7-4-8-12-19/h5-6,9-10,13H,4,7-8,11-12,14H2,1-3H3,(H,20,22,23)
• InChIKey: NMFKPJBYAKBBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.329201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10950179
• LogD (pH = 7.4): 1.3449062
• Log P: 3.5097106
• 摩尔折射率: 101.4537 cm^3
• 极化性: 38.92589 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.55
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4