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

• ChemBase编号: 854696
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nc(ccn1)NC)C)c1ccccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-14-11-17(13-25-22-24-10-9-19(23-3)26-22)21-18(12-14)15(2)20(27-21)16-7-5-4-6-8-16/h4-12,27H,13H2,1-3H3,(H2,23,24,25,26)
• InChIKey: RMRZWAOYNXGNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734216
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4008086
• LogD (pH = 7.4): 4.4767447
• Log P: 4.6858397
• 摩尔折射率: 114.1646 cm^3
• 极化性: 43.87442 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: 4.12
• LOG S: -5.33
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5