2-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 845985
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CC(OCC2)(C)C)cc1
• Canonical SMILES: O=c1cc(CCn2cccn2)nc([nH]1)c1ccc(cc1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-22(2)16-26(12-13-29-22)15-17-4-6-18(7-5-17)21-24-19(14-20(28)25-21)8-11-27-10-3-9-23-27/h3-7,9-10,14H,8,11-13,15-16H2,1-2H3,(H,24,25,28)
• InChIKey: XDMPAJIVAAFBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl}-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.082026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06454674
• LogD (pH = 7.4): 1.5535357
• Log P: 1.756325
• 摩尔折射率: 125.6227 cm^3
• 极化性: 43.028404 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6