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

• ChemBase编号: 554437
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12n(nc(c1)CNC(=O)c1nc(nc(c1)C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N7O2/c1-11-7-15(20-12(2)19-11)16(25)18-9-13-8-14-10-23(17(26)22(3)4)5-6-24(14)21-13/h7-8H,5-6,9-10H2,1-4H3,(H,18,25)
• InChIKey: ZXOACYZRVNPIAQ-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}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide
• 别名: 2-({[(2,6-dimethylpyrimidin-4-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4687975
• LogD (pH = 7.4): -0.46865892
• Log P: -0.46865705
• 摩尔折射率: 107.7276 cm^3
• 极化性: 35.885174 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: -0.22
• LOG S: -2.93
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3