N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 749143
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cnc(nc1)NC)cc2)c1c(F)cccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H20FN5O/c1-13-17-9-14(10-25-21(29)15-11-26-22(24-2)27-12-15)7-8-19(17)28-20(13)16-5-3-4-6-18(16)23/h3-9,11-12,28H,10H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: GXQNUNIGYVTDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.682095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3221045
• LogD (pH = 7.4): 3.3221996
• Log P: 3.3222008
• 摩尔折射率: 112.8076 cm^3
• 极化性: 43.348557 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 3.74
• LOG S: -5.23
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5