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

• ChemBase编号: 508533
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nc(nc1c1ccc(cc1)C(OC)C)N)Nc1ccc(cc1)C
• Canonical SMILES: COC(c1ccc(cc1)c1nc(Nc2ccc(cc2)C)nc(n1)N)C
• InChI: InChI=1S/C19H21N5O/c1-12-4-10-16(11-5-12)21-19-23-17(22-18(20)24-19)15-8-6-14(7-9-15)13(2)25-3/h4-11,13H,1-3H3,(H3,20,21,22,23,24)
• InChIKey: DLIPZQDPDVBOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.550892
• LogD (pH = 7.4): 4.645926
• Log P: 4.647287
• 摩尔折射率: 112.0384 cm^3
• 极化性: 37.77011 Å^3
• 极化表面积: 85.95 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: 2
• Log P: 4.44
• LOG S: -5.43
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 5