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

• ChemBase编号: 855414
• 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(c(cn1)C)N)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNc2ncc(c(n2)N)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-13-9-17(12-25-22-24-11-14(2)21(23)27-22)20-18(10-13)15(3)19(26-20)16-7-5-4-6-8-16/h4-11,26H,12H2,1-3H3,(H3,23,24,25,27)
• InChIKey: VQYIYURRTGBBHD-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]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.281327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6617253
• LogD (pH = 7.4): 4.733073
• Log P: 4.897557
• 摩尔折射率: 113.7124 cm^3
• 极化性: 43.793552 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.92
• LOG S: -5.15
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4