6-methyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 539901
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H23N5O3/c1-13-16(20(28)24-21(29)23-13)10-18(27)26-9-5-8-15(12-26)19-17(11-22-25-19)14-6-3-2-4-7-14/h2-4,6-7,11,15H,5,8-10,12H2,1H3,(H,22,25)(H2,23,24,28,29)
• InChIKey: FLGCYCUESZJVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6131896
• LogD (pH = 7.4): 0.61202765
• Log P: 0.6132713
• 摩尔折射率: 109.4924 cm^3
• 极化性: 42.111164 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.27
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4