6-methyl-2-({2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 690868
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H18N4O2S/c1-11-9-14(21)19-16(18-11)23-10-15(22)20-8-4-6-13(20)12-5-2-3-7-17-12/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,18,19,21)
• InChIKey: LKSHWPHXFRHLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}thio)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.703124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0654806
• LogD (pH = 7.4): 1.061179
• Log P: 1.0799947
• 摩尔折射率: 90.1557 cm^3
• 极化性: 34.240513 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.22
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4