ethyl 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase编号: 565974
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cnc(nc3)SC)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H29N5O2S/c1-3-25-18(24)23-9-7-22(8-10-23)16-5-4-6-21(14-16)13-15-11-19-17(26-2)20-12-15/h11-12,16H,3-10,13-14H2,1-2H3
• InChIKey: KMQLXLZSGDEMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45132467
• LogD (pH = 7.4): 1.2882787
• Log P: 1.8324574
• 摩尔折射率: 105.8937 cm^3
• 极化性: 40.898983 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.46
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3