N-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 575998
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(CN(C2CCOCC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-21(17-7-9-22-10-8-17)13-16-11-19-18(20-12-16)23-14-15-5-3-2-4-6-15/h2-6,11-12,17H,7-10,13-14H2,1H3
• InChIKey: HWOPPDBHGUKDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.027563237
• LogD (pH = 7.4): 1.7163852
• Log P: 2.8800166
• 摩尔折射率: 97.1072 cm^3
• 极化性: 37.43406 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.91
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6