2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 640418
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(c(cn1)CC(=O)NCc1nn3c(c1)CNCCC3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N6O/c1-13-4-2-6-23-15(12-21-18(13)23)9-17(25)20-10-14-8-16-11-19-5-3-7-24(16)22-14/h2,4,6,8,12,19H,3,5,7,9-11H2,1H3,(H,20,25)
• InChIKey: JIQGLSYGEHNPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.9345045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8318326
• LogD (pH = 7.4): -1.4603363
• Log P: -0.15195651
• 摩尔折射率: 107.8973 cm^3
• 极化性: 36.265076 Å^3
• 极化表面积: 76.25 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: 2
• Log P: -0.57
• LOG S: -2.49
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 4