3-[ethyl({[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 611880
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(c3[nH]c(=O)cc(n3)CCC)cc2)CC)CC1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C1CCS(=O)(=O)C1)CC
• InChI: InChI=1S/C20H27N3O3S/c1-3-5-17-12-19(24)22-20(21-17)16-8-6-15(7-9-16)13-23(4-2)18-10-11-27(25,26)14-18/h6-9,12,18H,3-5,10-11,13-14H2,1-2H3,(H,21,22,24)
• InChIKey: MGNFJNUITNVRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[4-(4-oxo-6-propyl-3H-pyrimidin-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-(4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}phenyl)-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.074724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19095998
• LogD (pH = 7.4): 1.4682612
• Log P: 1.5925426
• 摩尔折射率: 108.8066 cm^3
• 极化性: 42.032528 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.4
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 7