6-methyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 678567
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3S/c1-12-16(18(24)21-19(25)20-12)11-22-9-3-4-14(10-22)17(23)13-5-7-15(26-2)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: BKLOEEDRNFSSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-({3-[4-(methylthio)benzoyl]piperidin-1-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.949157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78274566
• LogD (pH = 7.4): 0.98800486
• Log P: 1.680461
• 摩尔折射率: 104.4509 cm^3
• 极化性: 39.61797 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.79
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5