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

• ChemBase编号: 762070
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H23N5O2/c1-5-7-21-13(4)14(10-18-21)15(22)17-6-8-20-12(3)9-11(2)19-16(20)23/h9-10H,5-8H2,1-4H3,(H,17,22)
• InChIKey: JVUBYPPMJPUIBP-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]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.75309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41816178
• LogD (pH = 7.4): 0.41820568
• Log P: 0.4182064
• 摩尔折射率: 101.6609 cm^3
• 极化性: 32.91493 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.79
• LOG S: -2.19
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6