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

• ChemBase编号: 780997
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CCC)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1cc(NCc2nn3c(c2)CN(CC3)C(=O)N(C)C)nc(n1)C
• InChI: InChI=1S/C18H27N7O/c1-5-6-14-10-17(21-13(2)20-14)19-11-15-9-16-12-24(18(26)23(3)4)7-8-25(16)22-15/h9-10H,5-8,11-12H2,1-4H3,(H,19,20,21)
• InChIKey: IFIQQZKVMLLCKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.075272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.01899877
• LogD (pH = 7.4): 1.2701986
• Log P: 1.3831673
• 摩尔折射率: 113.8597 cm^3
• 极化性: 37.80925 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5