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

• ChemBase编号: 762970
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C15H21N5O2/c1-5-20-13(9-11(3)18-20)14(21)16-6-7-19-12(4)8-10(2)17-15(19)22/h8-9H,5-7H2,1-4H3,(H,16,21)
• InChIKey: FGXGVUMXUHOZGJ-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]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 31.081482 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.4236965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2526229
• LogD (pH = 7.4): -0.25250754
• Log P: -0.25250602
• 摩尔折射率: 96.4562 cm^3

Provided by Chembridge

• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.1