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

• ChemBase编号: 816761
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C21H26N6O2/c1-14-4-5-15-9-16(20(28)23-19(15)8-14)12-26-6-7-27-18(13-26)10-17(24-27)11-22-21(29)25(2)3/h4-5,8-10H,6-7,11-13H2,1-3H3,(H,22,29)(H,23,28)
• InChIKey: DDHMUOMAWMBRLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3677894
• LogD (pH = 7.4): 0.8722873
• Log P: 0.9747925
• 摩尔折射率: 125.4686 cm^3
• 极化性: 42.11436 Å^3
• 极化表面积: 82.5 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: 0.76
• LOG S: -2.73
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4