1-(1,4-dioxan-2-ylmethyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 708762
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC1OCCOC1)CCc1ncccc1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CC1COCCO1)c(=O)n2CCc1ccccn1
• InChI: InChI=1S/C19H20N4O5/c24-18(25)13-9-16-17(21-10-13)22(6-4-14-3-1-2-5-20-14)19(26)23(16)11-15-12-27-7-8-28-15/h1-3,5,9-10,15H,4,6-8,11-12H2,(H,24,25)
• InChIKey: SEIATTYSEFYJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-(1,4-dioxan-2-ylmethyl)-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.27
• 极化表面积: 108.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6584077
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8798126
• LogD (pH = 7.4): -2.3847508
• Log P: -0.1266139
• 摩尔折射率: 98.0605 cm^3
• 极化性: 37.542614 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 6