1-{3-[({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 468747
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(c2c(CNCc3cnc(nc3)SCC)cccn2)CC(O)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C18H25N5OS/c1-2-25-18-21-10-14(11-22-18)9-19-12-15-5-3-7-20-17(15)23-8-4-6-16(24)13-23/h3,5,7,10-11,16,19,24H,2,4,6,8-9,12-13H2,1H3
• InChIKey: RGVUBVZKQLDKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• 别名: 1-{3-[({[2-(ethylthio)-5-pyrimidinyl]methyl}amino)methyl]-2-pyridinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08541155
• LogD (pH = 7.4): 1.6525095
• Log P: 2.152882
• 摩尔折射率: 104.1743 cm^3
• 极化性: 39.434258 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -3.93
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 6