N-butyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 401329
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C20H25N5OS/c1-6-7-10-24(5)19(26)17-12-22-25(14(17)3)20-21-9-8-18(23-20)16-11-13(2)27-15(16)4/h8-9,11-12H,6-7,10H2,1-5H3
• InChIKey: GQTNXPSJLBIGID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.741023
• LogD (pH = 7.4): 4.741032
• Log P: 4.741032
• 摩尔折射率: 110.9077 cm^3
• 极化性: 41.893944 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4