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

• ChemBase编号: 520729
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nncc1c1ccccc1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nncc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H25N5/c1-23(2)18(11-7-4-8-12-18)14-19-17-21-16(13-20-22-17)15-9-5-3-6-10-15/h3,5-6,9-10,13H,4,7-8,11-12,14H2,1-2H3,(H,19,21,22)
• InChIKey: GCWZGEAJHCPDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.331077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40393424
• LogD (pH = 7.4): 0.8314181
• Log P: 2.996289
• 摩尔折射率: 96.4125 cm^3
• 极化性: 37.160007 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: 4.16
• LOG S: -3.39
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4