2-{imidazo[1,2-a]pyridin-3-ylmethyl}-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 621948
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c([nH]c(n1)Cc1n3c(nc1)cccc3)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-29-17-6-4-5-14(9-17)15-10-18-21(22(28)24-12-15)26-19(25-18)11-16-13-23-20-7-2-3-8-27(16)20/h2-9,13,15H,10-12H2,1H3,(H,24,28)(H,25,26)
• InChIKey: HEYSYFWWFBUAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-ylmethyl}-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-ylmethyl}-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(imidazo[1,2-a]pyridin-3-ylmethyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.934009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79186106
• LogD (pH = 7.4): 1.5232424
• Log P: 1.5683081
• 摩尔折射率: 110.5063 cm^3
• 极化性: 41.12903 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.86
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4