N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-methyl-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 777751
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: c1(ncc(CN(C2CN(CCc3ccccc3)CCC2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4S/c1-3-26-21-22-14-19(15-23-21)16-24(2)20-10-7-12-25(17-20)13-11-18-8-5-4-6-9-18/h4-6,8-9,14-15,20H,3,7,10-13,16-17H2,1-2H3
• InChIKey: XMEARJVAAGECHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N-methyl-1-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6182425
• LogD (pH = 7.4): 2.1630948
• Log P: 4.0485086
• 摩尔折射率: 113.3656 cm^3
• 极化性: 43.7445 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.29
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7