4,6-dimethyl-1-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 701523
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-12-15(2)22(19(24)20-14)13-18(23)21-10-4-3-6-16(21)8-9-17-7-5-11-25-17/h5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3
• InChIKey: YBNVMYKMFVCAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.194464
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4345276
• LogD (pH = 7.4): 2.4345279
• Log P: 2.4345279
• 摩尔折射率: 100.796 cm^3
• 极化性: 38.061775 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.03
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5