2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 631729
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-18-14(9-16(21)19-11)12-5-7-20(8-6-12)17(22)15-4-3-13(23-15)10-24-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: FZOHYFCMJZYNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-methyl-6-(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-4-yl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5999566
• LogD (pH = 7.4): 0.59506685
• Log P: 0.6000256
• 摩尔折射率: 95.5489 cm^3
• 极化性: 35.470028 Å^3
• 极化表面积: 74.91 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: 0.16
• LOG S: -3.18
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4