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

• ChemBase编号: 584121
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc(cc(=O)[nH]1)CC1CCCC1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=c1cc(CC2CCCC2)nc([nH]1)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O2/c25-20-14-19(13-16-3-1-2-4-16)22-21(23-20)18-7-5-17(6-8-18)15-24-9-11-26-12-10-24/h5-8,14,16H,1-4,9-13,15H2,(H,22,23,25)
• InChIKey: DSTONHSIXVZPDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.559146
• LogD (pH = 7.4): 2.8280175
• Log P: 2.9495811
• 摩尔折射率: 104.5299 cm^3
• 极化性: 39.660072 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5