N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 715370
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)C)N(C)C
• InChI: InChI=1S/C16H21N7O2/c1-11-7-18-14(9-17-11)15(24)19-8-12-6-13-10-22(16(25)21(2)3)4-5-23(13)20-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,24)
• InChIKey: URJTYQGHNBNJSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6062124
• LogD (pH = 7.4): -1.6061838
• Log P: -1.6061833
• 摩尔折射率: 102.1251 cm^3
• 极化性: 34.127403 Å^3
• 极化表面积: 96.25 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: 1
• Log P: -0.54
• LOG S: -2.55
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3