2-{[1-(4-cyclopentyl-3-oxopiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 760915
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CC(=O)N(CC1)C1CCCC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H24N4O3S/c1-11-9-14(22)19-17(18-11)25-12(2)16(24)20-7-8-21(15(23)10-20)13-5-3-4-6-13/h9,12-13H,3-8,10H2,1-2H3,(H,18,19,22)
• InChIKey: JYQNWMJBYWRQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-cyclopentyl-3-oxopiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[1-(4-cyclopentyl-3-oxopiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-1-methyl-2-oxoethyl]thio}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.695631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7440566
• LogD (pH = 7.4): 0.7253545
• Log P: 0.74430233
• 摩尔折射率: 97.5742 cm^3
• 极化性: 37.114506 Å^3
• 极化表面积: 82.08 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: 1.45
• LOG S: -3.1
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4