N2-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 374895
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: c1([nH]c2c(c1C)cc(CNc1nc(N(C)C)ccn1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1nccc(n1)N(C)C
• InChI: InChI=1S/C22H22FN5/c1-14-18-12-15(13-25-22-24-11-10-20(27-22)28(2)3)4-9-19(18)26-21(14)16-5-7-17(23)8-6-16/h4-12,26H,13H2,1-3H3,(H,24,25,27)
• InChIKey: AYUNSHXBVZZSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6978698
• LogD (pH = 7.4): 4.77239
• Log P: 4.950386
• 摩尔折射率: 113.5746 cm^3
• 极化性: 43.51205 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: 4.33
• LOG S: -5.63
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5