2-{2-oxo-2-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 852348
• 分子式: C21H17N5O3
• 平均质量: 387.39138
• 单一同位素质量: 387.13313943
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1C(c2c(nc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H17N5O3/c27-17(11-26-20(28)13-5-1-2-6-14(13)21(26)29)25-10-8-15-18(24-12-23-15)19(25)16-7-3-4-9-22-16/h1-7,9,12,19H,8,10-11H2,(H,23,24)
• InChIKey: OOLOIAUGNRJRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{2-oxo-2-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}isoindole-1,3-dione
• 别名: 2-{2-oxo-2-[4-(2-pyridinyl)-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 12.082006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14188145
• LogD (pH = 7.4): 0.41193467
• Log P: 0.43143696
• 摩尔折射率: 103.7672 cm^3
• 极化性: 38.95616 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -4.22
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3