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

• ChemBase编号: 651552
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nc(cc(n1)C)NC)N1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C16H24N8O/c1-11-7-14(17-2)20-15(19-11)23-5-6-24-13(10-23)8-12(21-24)9-18-16(25)22(3)4/h7-8H,5-6,9-10H2,1-4H3,(H,18,25)(H,17,19,20)
• InChIKey: MLMOCVDIDFUMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.247736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6813232
• LogD (pH = 7.4): -0.40126935
• Log P: 0.075874045
• 摩尔折射率: 109.4853 cm^3
• 极化性: 35.29076 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.54
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 4