3,3-dimethyl-1-{[5-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 717491
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cnc(nc1)NC(C)C)CC2
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H28N8O/c1-13(2)22-17-19-8-14(9-20-17)11-25-5-6-26-16(12-25)7-15(23-26)10-21-18(27)24(3)4/h7-9,13H,5-6,10-12H2,1-4H3,(H,21,27)(H,19,20,22)
• InChIKey: PUWQRGCYFLNJSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.8618 cm^3
• 极化性: 39.412243 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.514613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4658196
• LogD (pH = 7.4): -0.16478182
• Log P: -0.043217767

Provided by Chembridge

• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.47