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

• ChemBase编号: 405203
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)O)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H21N3O3/c25-18-7-5-16(6-8-18)19-13-20(26)23-21(22-19)17-3-1-15(2-4-17)14-24-9-11-27-12-10-24/h1-8,13,25H,9-12,14H2,(H,22,23,26)
• InChIKey: MZKYKMKFZWDPCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.753738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67312306
• LogD (pH = 7.4): 1.9313102
• Log P: 2.062326
• 摩尔折射率: 105.3014 cm^3
• 极化性: 39.599434 Å^3
• 极化表面积: 74.16 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.16
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4