2-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 409680
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-12-18-11-15(16(21)19-12)17(22)20-9-3-2-5-13(20)7-8-14-6-4-10-23-14/h4,6,10-11,13H,2-3,5,7-9H2,1H3,(H,18,19,21)
• InChIKey: WIKQTCWKACTLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9991647
• LogD (pH = 7.4): 1.9899842
• Log P: 1.9992862
• 摩尔折射率: 89.8643 cm^3
• 极化性: 34.389393 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4