N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase编号: 817516
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H27N5O2/c1-12-11-13(2)23(18(25)19-12)10-8-17(24)22(5)9-6-7-16-14(3)20-21-15(16)4/h11H,6-10H2,1-5H3,(H,20,21)
• InChIKey: HGLGZQIGUKJVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48019585
• LogD (pH = 7.4): 0.4835979
• Log P: 0.48364148
• 摩尔折射率: 100.0679 cm^3
• 极化性: 36.79023 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7