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

• ChemBase编号: 669037
• 分子式: C26H24N6O2S
• 平均质量: 484.57276
• 单一同位素质量: 484.16814504
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C26H24N6O2S/c1-17-13-28-26(30-24(17)23-10-6-12-35-23)32-22(16-34-3)20(14-29-32)25(33)31(2)15-18-7-4-9-21-19(18)8-5-11-27-21/h4-14H,15-16H2,1-3H3
• InChIKey: GKOODTAPTASSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-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): 4.095798
• LogD (pH = 7.4): 4.1136503
• Log P: 4.113883
• 摩尔折射率: 136.5756 cm^3
• 极化性: 53.433495 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: 3.16
• LOG S: -4.97
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6