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

• ChemBase编号: 485454
• 分子式: C21H20ClN5
• 平均质量: 377.87
• 单一同位素质量: 377.14072335
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(ccn1)NC)Cl)c1ccccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN5/c1-13-17-11-16(22)10-15(12-25-21-24-9-8-18(23-2)26-21)20(17)27-19(13)14-6-4-3-5-7-14/h3-11,27H,12H2,1-2H3,(H2,23,24,25,26)
• InChIKey: GCSUPHTZIZAUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.491434
• LogD (pH = 7.4): 4.567371
• Log P: 4.776463
• 摩尔折射率: 113.9282 cm^3
• 极化性: 43.90076 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: 4.45
• LOG S: -5.75
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5