1-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 571109
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCN(C2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C18H27N7O/c1-22(2)17-6-5-14(10-19-17)12-24-7-8-25-16(13-24)9-15(21-25)11-20-18(26)23(3)4/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,20,26)
• InChIKey: YFPQCADLDYRSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.709568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1870855
• LogD (pH = 7.4): 0.2901307
• Log P: 0.44017443
• 摩尔折射率: 114.4755 cm^3
• 极化性: 38.44773 Å^3
• 极化表面积: 69.53 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: -0.57
• LOG S: -2.63
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5