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

• ChemBase编号: 747689
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1ccc(N(C)C)cc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H20N6/c1-24(2)15-10-8-14(9-11-15)16-21-17(19)23-18(22-16)20-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H3,19,20,21,22,23)
• InChIKey: XAEKEWKWVSIORP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.445514
• LogD (pH = 7.4): 4.090821
• Log P: 4.110371
• 摩尔折射率: 111.7601 cm^3
• 极化性: 36.46033 Å^3
• 极化表面积: 79.96 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.65
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5