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

• ChemBase编号: 381728
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(c2nc([nH]c(=O)c2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(=O)[nH]c(n1)C(C)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(2)19-20-16(10-17(25)21-19)15-5-7-23(8-6-15)18(26)11-24-14(4)9-13(3)22-24/h9-10,12,15H,5-8,11H2,1-4H3,(H,20,21,25)
• InChIKey: XVESUPGDDKGZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-2-isopropyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2-isopropylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.228065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72477
• LogD (pH = 7.4): 0.7216689
• Log P: 0.7273705
• 摩尔折射率: 112.3054 cm^3
• 极化性: 37.906242 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.65
• LOG S: -2.36
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4