2-{[(4-methoxypyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 656850
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c12n(nc(c1)CNc1nc(ccn1)OC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccnc(n1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N7O2/c1-20(2)15(23)21-6-7-22-12(10-21)8-11(19-22)9-17-14-16-5-4-13(18-14)24-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: CQRRILJEUVRBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methoxypyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(4-methoxypyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(4-methoxypyrimidin-2-yl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.655543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16373819
• LogD (pH = 7.4): -0.09843997
• Log P: -0.097535186
• 摩尔折射率: 101.8251 cm^3
• 极化性: 33.17353 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.43
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4