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

• ChemBase编号: 634967
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCOCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-13-20(26)24-21(23-19)16-7-5-15(6-8-16)14-25-9-11-27-12-10-25/h1-8,13H,9-12,14H2,(H,23,24,26)
• InChIKey: IPQMDJGLIYPQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.13
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 108.1253 cm^3
• 极化性: 40.87118 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.797311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5808017
• LogD (pH = 7.4): 2.841629
• Log P: 2.8817513