N4-ethyl-N2-methyl-N2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 664570
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc2c(n1C)cccc2)CN(c1nc(ccn1)NCC)C
• Canonical SMILES: CCNc1ccnc(n1)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C16H20N6/c1-4-17-14-9-10-18-16(20-14)21(2)11-15-19-12-7-5-6-8-13(12)22(15)3/h5-10H,4,11H2,1-3H3,(H,17,18,20)
• InChIKey: TWHCKBUHDQRRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2833316
• LogD (pH = 7.4): 2.4267883
• Log P: 2.5681827
• 摩尔折射率: 90.0996 cm^3
• 极化性: 33.856873 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.14
• LOG S: -4.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5