3-[5-(6-cyanopyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 616725
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCN(c1nc(C#N)ccc1)C2
• Canonical SMILES: N#Cc1cccc(n1)N1CCn2c(C1)cc(n2)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)9-8-21-19(27)7-6-15-12-17-14-25(10-11-26(17)23-15)18-5-3-4-16(13-20)22-18/h3-5,12H,6-11,14H2,1-2H3,(H,21,27)
• InChIKey: LZSXYQNLJCVIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-cyanopyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[5-(6-cyanopyridin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[5-(6-cyano-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.386242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8960122
• LogD (pH = 7.4): -0.14721748
• Log P: 0.99244153
• 摩尔折射率: 115.6401 cm^3
• 极化性: 39.156536 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.74
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 7