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

• ChemBase编号: 590198
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)COCC1OCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)COCC1CCCCO1
• InChI: InChI=1S/C14H21N3O3/c18-14(9-19-8-11-3-1-2-6-20-11)17-5-4-12-13(7-17)16-10-15-12/h10-11H,1-9H2,(H,15,16)
• InChIKey: GPHZGNODXDKGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 5-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0065291
• LogD (pH = 7.4): -0.49190733
• Log P: -0.4752369
• 摩尔折射率: 73.9111 cm^3
• 极化性: 28.578066 Å^3
• 极化表面积: 67.45 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: 1
• Log P: -0.13
• LOG S: -2.44
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4