3-(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 555034
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H30N6O/c1-24(2)20-7-5-17(14-22-20)15-25-11-12-27-19(16-25)13-18(23-27)6-8-21(28)26-9-3-4-10-26/h5,7,13-14H,3-4,6,8-12,15-16H2,1-2H3
• InChIKey: AJHXAZAOBFSMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: N,N-dimethyl-5-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33092326
• LogD (pH = 7.4): 1.1506923
• Log P: 1.3027208
• 摩尔折射率: 123.2518 cm^3
• 极化性: 42.10107 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.48
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6