N4,5,6-trimethyl-N4-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 674039
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc(nc(c1C)C)N)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: Nc1nc(C)c(c(n1)N(Cc1[nH]c2c(n1)cccc2C)C)C
• InChI: InChI=1S/C16H20N6/c1-9-6-5-7-12-14(9)20-13(19-12)8-22(4)15-10(2)11(3)18-16(17)21-15/h5-7H,8H2,1-4H3,(H,19,20)(H2,17,18,21)
• InChIKey: NQRYXFFBCSVPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,5,6-trimethyl-N4-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,5,6-trimethyl-N4-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~,5,6-trimethyl-N~4~-[(7-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.855047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74696565
• LogD (pH = 7.4): 2.3358562
• Log P: 2.8442075
• 摩尔折射率: 89.6348 cm^3
• 极化性: 33.701977 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.37
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3