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

• ChemBase编号: 622578
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(CCOC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(CCOC)C
• InChI: InChI=1S/C20H25N5O3S/c1-13-10-15(14(2)29-13)17-6-7-21-20(23-17)25-18(12-28-5)16(11-22-25)19(26)24(3)8-9-27-4/h6-7,10-11H,8-9,12H2,1-5H3
• InChIKey: MQZONKMCDGVFDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9663725
• LogD (pH = 7.4): 2.966374
• Log P: 2.966374
• 摩尔折射率: 114.3725 cm^3
• 极化性: 43.376614 Å^3
• 极化表面积: 82.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.88
• 极化表面积: 82.37 Å^2