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

• ChemBase编号: 598061
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(N(CC)C)ccn1)C
• Canonical SMILES: CCN(c1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C20H27N5/c1-6-17-14(4)16-11-13(3)10-15(19(16)23-17)12-22-20-21-9-8-18(24-20)25(5)7-2/h8-11,23H,6-7,12H2,1-5H3,(H,21,22,24)
• InChIKey: XMDPYJHCJZHQJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5903347
• LogD (pH = 7.4): 4.6630287
• Log P: 4.8327703
• 摩尔折射率: 107.808 cm^3
• 极化性: 40.14045 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.48
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6