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

• ChemBase编号: 726865
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-11(2)16-10-17(23-22-16)14-5-7-24(8-6-14)18(25)9-15-12(3)20-13(4)21-19(15)26/h10-11,14H,5-9H2,1-4H3,(H,22,23)(H,20,21,26)
• InChIKey: SBSOIFQXAHJACO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64470625
• LogD (pH = 7.4): 0.6397659
• Log P: 0.6455885
• 摩尔折射率: 101.6283 cm^3
• 极化性: 37.982037 Å^3
• 极化表面积: 90.45 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: 1.88
• LOG S: -3.41
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4