5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 384055
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: N1(Cc2cnc(nc2)SC)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1cnc(nc1)SC
• InChI: InChI=1S/C13H21N3OS/c1-17-10-12-5-3-4-6-16(12)9-11-7-14-13(18-2)15-8-11/h7-8,12H,3-6,9-10H2,1-2H3
• InChIKey: JFBFPIXWYFDPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[2-(methoxymethyl)piperidin-1-yl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21399339
• LogD (pH = 7.4): 1.8322259
• Log P: 2.161293
• 摩尔折射率: 76.8256 cm^3
• 极化性: 29.673597 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 1.2
• LOG S: -1.17
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5