1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 490862
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CC1COCCN1
• InChI: InChI=1S/C19H24N4O3/c1-25-15-4-2-3-13(9-15)19-21-16-5-7-23(11-17(16)22-19)18(24)10-14-12-26-8-6-20-14/h2-4,9,14,20H,5-8,10-12H2,1H3,(H,21,22)
• InChIKey: VXCNCCGJVJGRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-3-yl)ethanone
• 别名: 2-(3-methoxyphenyl)-5-(morpholin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.215421
• LogD (pH = 7.4): -0.28615686
• Log P: 0.28955585
• 摩尔折射率: 107.7452 cm^3
• 极化性: 38.467304 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.4
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4