1-{3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 509178
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C21H20N6O2/c28-20(14-4-3-5-15(12-14)26-11-9-23-21(26)29)27-10-7-16-18(25-13-24-16)19(27)17-6-1-2-8-22-17/h1-6,8,12-13,19H,7,9-11H2,(H,23,29)(H,24,25)
• InChIKey: XARUUADHECORMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[4-(2-pyridinyl)-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.082137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08569567
• LogD (pH = 7.4): 0.4680674
• Log P: 0.48756528
• 摩尔折射率: 106.3686 cm^3
• 极化性: 40.19899 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -5.14
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3