1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 817150
• 分子式: C27H26N6O2S
• 平均质量: 498.59934
• 单一同位素质量: 498.1837951
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H26N6O2S/c1-17-13-21(18(2)36-17)24-10-12-29-27(31-24)33-25(16-35-4)22(14-30-33)26(34)32(3)15-19-7-5-9-23-20(19)8-6-11-28-23/h5-14H,15-16H2,1-4H3
• InChIKey: UFSUZJPGBUMXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8773923
• LogD (pH = 7.4): 4.8952446
• Log P: 4.8954773
• 摩尔折射率: 141.8629 cm^3
• 极化性: 55.185513 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.42
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6