N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 455706
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(N(C)C)ccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N(C)C)C
• InChI: InChI=1S/C19H25N5/c1-6-16-13(3)15-10-12(2)9-14(18(15)22-16)11-21-19-20-8-7-17(23-19)24(4)5/h7-10,22H,6,11H2,1-5H3,(H,20,21,23)
• InChIKey: IEEMEWUMTUPPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.739065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.223718
• LogD (pH = 7.4): 4.2981963
• Log P: 4.4759626
• 摩尔折射率: 103.0594 cm^3
• 极化性: 38.294476 Å^3
• 极化表面积: 56.84 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: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.92
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5