N2-(1H-1,3-benzodiazol-2-ylmethyl)-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 749912
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N6/c1-11-9-17-16(20-15(11)21(2)3)22(4)10-14-18-12-7-5-6-8-13(12)19-14/h5-9H,10H2,1-4H3,(H,18,19)
• InChIKey: HTUMEXZOIRASTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(1H-1,3-benzodiazol-2-ylmethyl)-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(1H-1,3-benzodiazol-2-ylmethyl)-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine
• 别名: N~2~-(1H-benzimidazol-2-ylmethyl)-N~2~,N~4~,N~4~,5-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.469192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9691988
• LogD (pH = 7.4): 3.0552127
• Log P: 3.136386
• 摩尔折射率: 89.7303 cm^3
• 极化性: 33.86033 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.09
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4