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

• ChemBase编号: 453088
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-3-12-8-18-20-15(12)13-4-6-21(7-5-13)14(23)10-22-9-11(2)16(24)19-17(22)25/h8-9,13H,3-7,10H2,1-2H3,(H,18,20)(H,19,24,25)
• InChIKey: DQBFRDYNRNVEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25758782
• LogD (pH = 7.4): 0.25666368
• Log P: 0.257739
• 摩尔折射率: 92.993 cm^3
• 极化性: 34.83445 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4