5-{1-[(5-methoxy-1H-indol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 444524
• 分子式: C23H20N6O
• 平均质量: 396.4445
• 单一同位素质量: 396.16985929
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)N)Cc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)Cn1cnc(c1c1cnc(nc1)N)c1ccccc1
• InChI: InChI=1S/C23H20N6O/c1-30-19-7-8-20-16(10-19)9-18(28-20)13-29-14-27-21(15-5-3-2-4-6-15)22(29)17-11-25-23(24)26-12-17/h2-12,14,28H,13H2,1H3,(H2,24,25,26)
• InChIKey: POOYSMJDYBQWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-methoxy-1H-indol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{3-[(5-methoxy-1H-indol-2-yl)methyl]-5-phenylimidazol-4-yl}pyrimidin-2-amine
• 别名: 5-{1-[(5-methoxy-1H-indol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.08485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0406005
• LogD (pH = 7.4): 3.1883292
• Log P: 3.1906688
• 摩尔折射率: 117.0379 cm^3
• 极化性: 47.56964 Å^3
• 极化表面积: 94.64 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.65
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5