N,N-dimethyl-2-{[(9H-purin-6-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 704124
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2)N(C)C
• InChI: InChI=1S/C15H19N9O/c1-22(2)15(25)23-3-4-24-11(7-23)5-10(21-24)6-16-13-12-14(18-8-17-12)20-9-19-13/h5,8-9H,3-4,6-7H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: PKMRWBOZAVKHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(9H-purin-6-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(9H-purin-6-ylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-[(9H-purin-6-ylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.866759
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0960649
• LogD (pH = 7.4): -0.9702297
• Log P: -0.9649297
• 摩尔折射率: 104.279 cm^3
• 极化性: 34.299335 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.62
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 3