2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 439723
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-18-14(8-16(21)19-11)12-4-3-7-20(9-12)17(22)15-6-5-13(23-15)10-24-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,19,21)
• InChIKey: NGDOUHZPDQWKAP-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-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3232803
• LogD (pH = 7.4): 2.3232808
• Log P: 2.3232915
• 摩尔折射率: 94.6645 cm^3
• 极化性: 35.470806 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.26
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4