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

• ChemBase编号: 343950
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H19N5O2S/c1-10-8-11(2)22(17(24)19-10)7-6-18-16(23)14-9-13(20-21-14)15-5-4-12(3)25-15/h4-5,8-9H,6-7H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: PZPRVSNNRNHYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.99362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5915834
• LogD (pH = 7.4): 1.5810632
• Log P: 1.5917243
• 摩尔折射率: 98.6105 cm^3
• 极化性: 37.070286 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.37
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5