1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 352900
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-4-15-11-20-22-18(15)16-6-5-8-23(12-16)17(25)7-9-24-14(3)10-13(2)21-19(24)26/h10-11,16H,4-9,12H2,1-3H3,(H,20,22)
• InChIKey: NSWBIJJSAZIZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.256262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8076533
• LogD (pH = 7.4): 0.8077886
• Log P: 0.80779034
• 摩尔折射率: 102.6416 cm^3
• 极化性: 37.98473 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5