{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 834162
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: c1(ncc(CN(CC2OCCC2)CC2CCN(CC2)CCOC)cn1)SC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(nc1)SC)CC1CCCO1
• InChI: InChI=1S/C20H34N4O2S/c1-25-11-9-23-7-5-17(6-8-23)14-24(16-19-4-3-10-26-19)15-18-12-21-20(27-2)22-13-18/h12-13,17,19H,3-11,14-16H2,1-2H3
• InChIKey: VNYOJZCAIRFJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6797209
• LogD (pH = 7.4): -0.40758392
• Log P: 2.1571558
• 摩尔折射率: 113.5372 cm^3
• 极化性: 44.056335 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.0
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8