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

• ChemBase编号: 337868
• 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)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=c1cc(CCc2ccccc2)nc([nH]1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C23H25N3O2/c27-22-16-20(11-10-18-6-2-1-3-7-18)24-23(25-22)21-9-5-4-8-19(21)17-26-12-14-28-15-13-26/h1-9,16H,10-15,17H2,(H,24,25,27)
• InChIKey: QMUWILBFUUTLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.060694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0580325
• LogD (pH = 7.4): 3.2665417
• Log P: 3.3709545
• 摩尔折射率: 112.6765 cm^3
• 极化性: 42.54894 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: 2.7
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6