N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 724070
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(c(cn1)CNC(=O)CCc1nn3c(c1)CNCC3)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O/c1-13-3-2-7-23-16(12-21-18(13)23)11-20-17(25)5-4-14-9-15-10-19-6-8-24(15)22-14/h2-3,7,9,12,19H,4-6,8,10-11H2,1H3,(H,20,25)
• InChIKey: HFUFBMRKTYORFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.252249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8499641
• LogD (pH = 7.4): -0.45749995
• Log P: 0.025096491
• 摩尔折射率: 107.7313 cm^3
• 极化性: 36.26575 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.59
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5