2-{[(3-cyano-2-methoxypyridin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 400851
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12n(nc(c1)CNc1c(c(ncc1)OC)C#N)CCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H21N7O2/c1-22(2)17(25)23-6-7-24-13(11-23)8-12(21-24)10-20-15-4-5-19-16(26-3)14(15)9-18/h4-5,8H,6-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: XGMYZMSIDOPGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyano-2-methoxypyridin-4-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(3-cyano-2-methoxypyridin-4-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(3-cyano-2-methoxypyridin-4-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: 19.941822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21678059
• LogD (pH = 7.4): -0.21441731
• Log P: -0.21438709
• 摩尔折射率: 108.7795 cm^3
• 极化性: 35.883427 Å^3
• 极化表面积: 99.31 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: 0.94
• LOG S: -2.86
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 4