4-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 570972
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: n1c(nccc1C1CN(Cc2c(OCC=C)cccc2)CCC1)SCCN1CCCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H34N4OS/c1-2-17-30-24-10-4-3-8-22(24)20-29-15-7-9-21(19-29)23-11-12-26-25(27-23)31-18-16-28-13-5-6-14-28/h2-4,8,10-12,21H,1,5-7,9,13-20H2
• InChIKey: JNAIEDNSUZGXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6762619
• LogD (pH = 7.4): 2.8474078
• Log P: 4.5934505
• 摩尔折射率: 131.5928 cm^3
• 极化性: 50.802086 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10