2-[4-(morpholin-4-ylmethyl)phenyl]-6-(2-phenylethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 770267
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCc1ccccc1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=c1cc(CCc2ccccc2)nc([nH]1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C23H25N3O2/c27-22-16-21(11-8-18-4-2-1-3-5-18)24-23(25-22)20-9-6-19(7-10-20)17-26-12-14-28-15-13-26/h1-7,9-10,16H,8,11-15,17H2,(H,24,25,27)
• InChIKey: WSJUZRAMGFYIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(morpholin-4-ylmethyl)phenyl]-6-(2-phenylethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(morpholin-4-ylmethyl)phenyl]-6-(2-phenylethyl)-3H-pyrimidin-4-one
• 别名: 2-[4-(4-morpholinylmethyl)phenyl]-6-(2-phenylethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.0745125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9805202
• LogD (pH = 7.4): 3.2493906
• Log P: 3.3709545
• 摩尔折射率: 112.6765 cm^3
• 极化性: 42.548557 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6