N-[2-(dimethylamino)ethyl]-5-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 653983
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1cn(c(=O)cc1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C18H24N6O3/c1-21(2)7-6-19-17(26)15-10-14-12-23(8-9-24(14)20-15)18(27)13-4-5-16(25)22(3)11-13/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,26)
• InChIKey: IQCKYFJQFJFGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1-methyl-6-oxopyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1921296
• LogD (pH = 7.4): -2.4435453
• Log P: -1.304378
• 摩尔折射率: 113.6035 cm^3
• 极化性: 37.82076 Å^3
• 极化表面积: 90.78 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: 5
• 质子供体: 1
• Log P: -3.07
• LOG S: -0.6
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 5