N4,N4,N6-trimethyl-N6-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 325014
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(c1cc(ncn1)N(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C16H20N6/c1-11-5-6-12-13(7-11)20-14(19-12)9-22(4)16-8-15(21(2)3)17-10-18-16/h5-8,10H,9H2,1-4H3,(H,19,20)
• InChIKey: RMVDBHOBQUMCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

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

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.4571027
• LogD (pH = 7.4): 2.9215178
• Log P: 3.0520573
• 摩尔折射率: 90.0978 cm^3
• 极化性: 33.853485 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
• Acid pKa: 11.740788
• 质子受体: 5