N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 505166
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H18N6O2S/c1-9-7-14(23)20-16(19-9)18-6-5-17-15(24)12-8-11(21-22-12)13-4-3-10(2)25-13/h3-4,7-8H,5-6H2,1-2H3,(H,17,24)(H,21,22)(H2,18,19,20,23)
• InChIKey: IOYMNBBQRNEKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.743407
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.2280893
• LogD (pH = 7.4): 1.2319788
• Log P: 1.2505262
• 摩尔折射率: 97.0816 cm^3
• 极化性: 36.38432 Å^3
• 极化表面积: 111.27 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: 4
• 质子供体: 4
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 6