1-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 790325
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(=O)n(CC(=O)N2CCN(CC2)C2CCSCC2)cccn1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cn1cccnc1=O
• InChI: InChI=1S/C15H22N4O2S/c20-14(12-19-5-1-4-16-15(19)21)18-8-6-17(7-9-18)13-2-10-22-11-3-13/h1,4-5,13H,2-3,6-12H2
• InChIKey: ZRDNTYUNNHOZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}pyrimidin-2-one
• 别名: 1-{2-oxo-2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.212345
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9497147
• LogD (pH = 7.4): -1.2043257
• Log P: -0.60455775
• 摩尔折射率: 88.1789 cm^3
• 极化性: 33.68598 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3