N-[2-(dimethylamino)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 524048
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nn2c(c1)CN(c1cc(ncn1)N(C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C17H26N8O/c1-22(2)6-5-18-17(26)14-9-13-11-24(7-8-25(13)21-14)16-10-15(23(3)4)19-12-20-16/h9-10,12H,5-8,11H2,1-4H3,(H,18,26)
• InChIKey: XVNLSNDRIXRRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[6-(dimethylamino)pyrimidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3700345
• LogD (pH = 7.4): -0.42286354
• Log P: 0.8343588
• 摩尔折射率: 115.2532 cm^3
• 极化性: 37.375412 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6