N-cyclopropyl-5-(2,6-dimethylpyrimidine-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 646760
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(nc(c1)C)C)CC2)C(=O)NC1CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C17H20N6O2/c1-10-7-15(19-11(2)18-10)17(25)22-5-6-23-13(9-22)8-14(21-23)16(24)20-12-3-4-12/h7-8,12H,3-6,9H2,1-2H3,(H,20,24)
• InChIKey: SJDVJNANKUJWCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0018657609
• LogD (pH = 7.4): -0.0017651638
• Log P: -0.0017638124
• 摩尔折射率: 102.6768 cm^3
• 极化性: 33.819923 Å^3
• 极化表面积: 93.01 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: -0.29
• LOG S: -2.74
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3