2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-methoxyphenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 508101
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(c(OCC(=O)N2CCOCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N1CCOCC1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H26N4O4/c1-26-19-10-15(11-23-5-4-16-17(12-23)22-14-21-16)2-3-18(19)28-13-20(25)24-6-8-27-9-7-24/h2-3,10,14H,4-9,11-13H2,1H3,(H,21,22)
• InChIKey: AFCAKRVEUOAOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-methoxyphenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-methoxyphenoxy)-1-(morpholin-4-yl)ethanone
• 别名: 5-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.94459
• LogD (pH = 7.4): -0.3578814
• Log P: -0.082144424
• 摩尔折射率: 104.6445 cm^3
• 极化性: 40.263515 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.11
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 6