N,8-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 525371
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCc2scnc2C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5OS/c1-14-6-5-7-17-18(10-19(25-21(14)17)16-11-24-27(4)12-16)22(28)26(3)9-8-20-15(2)23-13-29-20/h5-7,10-13H,8-9H2,1-4H3
• InChIKey: HSPWGVJLBZQKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3385875
• LogD (pH = 7.4): 3.3389816
• Log P: 3.3389866
• 摩尔折射率: 126.6219 cm^3
• 极化性: 45.72679 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.67
• LOG S: -4.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5