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

• ChemBase编号: 536600
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCN(c1nc3c(c(c1)C)ccc(c3)F)C2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)N1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H23FN6O/c1-13-8-19(23-18-9-14(21)4-5-17(13)18)26-6-7-27-16(12-26)10-15(24-27)11-22-20(28)25(2)3/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,22,28)
• InChIKey: BOYQMPZHPLTNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9384769
• LogD (pH = 7.4): 2.5139618
• Log P: 2.5302281
• 摩尔折射率: 117.2686 cm^3
• 极化性: 40.319317 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.49
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3