N2-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 790195
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(cc(n1)C)NC)C)CC
• Canonical SMILES: CNc1nc(NCc2ccc3c(c2)c(C)c([nH]3)CC)nc(c1)C
• InChI: InChI=1S/C18H23N5/c1-5-15-12(3)14-9-13(6-7-16(14)22-15)10-20-18-21-11(2)8-17(19-4)23-18/h6-9,22H,5,10H2,1-4H3,(H2,19,20,21,23)
• InChIKey: JHKBQRWRRLFCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.974451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6370918
• LogD (pH = 7.4): 2.8241932
• Log P: 3.4586456
• 摩尔折射率: 98.3749 cm^3
• 极化性: 36.448395 Å^3
• 极化表面积: 65.63 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: 3
• Log P: 3.21
• LOG S: -4.2
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5