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

• ChemBase编号: 416861
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCN(CC1)C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CN1CCN(CC1)C(C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H31N7O2/c1-14(23-7-5-22(4)6-8-23)17(26)19-12-15-11-16-13-24(18(27)21(2)3)9-10-25(16)20-15/h11,14H,5-10,12-13H2,1-4H3,(H,19,26)
• InChIKey: HHSNQQJSXIAKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3531506
• LogD (pH = 7.4): -1.6677403
• Log P: -1.234851
• 摩尔折射率: 115.5219 cm^3
• 极化性: 39.931507 Å^3
• 极化表面积: 76.95 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: -1.51
• LOG S: -1.97
• 极化表面积: 76.95 Å^2
• 可自由旋转的化学键: 4