N-[2-(ethylsulfanyl)ethyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclohexanamine

• ChemBase编号: 727144
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(ncc(CN(C2CCCCC2)CCSCC)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN(C1CCCCC1)CCSCC
• InChI: InChI=1S/C17H29N3OS/c1-3-22-10-9-20(16-7-5-4-6-8-16)13-15-11-18-17(14-21-2)19-12-15/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: FVMPSRAAJCVTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclohexanamine
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclohexanamine
• 别名: N-[2-(ethylthio)ethyl]-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24254426
• LogD (pH = 7.4): 1.4632119
• Log P: 2.934438
• 摩尔折射率: 95.2807 cm^3
• 极化性: 37.025375 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.88
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9