N4,N4-dimethyl-N6-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 651442
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c([nH]c2c1cccc2C)CCNc1cc(ncn1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)NCCc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C16H20N6/c1-11-5-4-6-12-16(11)21-13(20-12)7-8-17-14-9-15(22(2)3)19-10-18-14/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: FWCGLWXWBCEDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-dimethyl-N6-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4-dimethyl-N6-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]pyrimidine-4,6-diamine
• 别名: N,N-dimethyl-N'-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 12.791258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20679507
• LogD (pH = 7.4): 2.4097261
• Log P: 2.6538043
• 摩尔折射率: 90.5624 cm^3
• 极化性: 33.77579 Å^3
• 极化表面积: 69.73 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: 3.19
• LOG S: -4.09
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5