[(1-cyclohexylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 856801
• 分子式: C24H35N5S
• 平均质量: 425.6332
• 单一同位素质量: 425.26131715
• SMILES: N1(CC(CN(Cc2cnc(nc2)SC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H35N5S/c1-30-24-26-14-22(15-27-24)18-28(16-20-7-5-11-25-13-20)17-21-8-6-12-29(19-21)23-9-3-2-4-10-23/h5,7,11,13-15,21,23H,2-4,6,8-10,12,16-19H2,1H3
• InChIKey: JLRGHCINWRWVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl]({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22641973
• LogD (pH = 7.4): 1.0826943
• Log P: 4.13317
• 摩尔折射率: 127.6101 cm^3
• 极化性: 49.54356 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.47
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 7