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

• ChemBase编号: 411381
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c12n(nc(c1)CNc1nc(ncc1)SC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N7OS/c1-20(2)15(23)21-6-7-22-12(10-21)8-11(19-22)9-17-13-4-5-16-14(18-13)24-3/h4-5,8H,6-7,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: JCDACMPNCSXSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.426538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34579772
• LogD (pH = 7.4): 0.68155986
• Log P: 0.68835324
• 摩尔折射率: 108.1208 cm^3
• 极化性: 35.53564 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.53
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4