N2-(4-methylphenyl)-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 853838
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(nc(nc1c1ccc(C(=O)N2CCCCC2)cc1)N)Nc1ccc(cc1)C
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H24N6O/c1-15-5-11-18(12-6-15)24-22-26-19(25-21(23)27-22)16-7-9-17(10-8-16)20(29)28-13-3-2-4-14-28/h5-12H,2-4,13-14H2,1H3,(H3,23,24,25,26,27)
• InChIKey: LNSQWYKAHGDCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(4-methylphenyl)-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-(4-methylphenyl)-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazine-2,4-diamine
• 别名: N-(4-methylphenyl)-6-[4-(piperidin-1-ylcarbonyl)phenyl]-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.227042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.394832
• LogD (pH = 7.4): 4.4678855
• Log P: 4.468904
• 摩尔折射率: 127.0663 cm^3
• 极化性: 42.866238 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -5.52
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4