4-{1-[2-(ethylsulfanyl)pyrimidin-5-yl]-3-(trimethyl-1H-pyrazol-4-yl)prop-2-yn-1-yl}morpholine

• ChemBase编号: 721288
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C#CC(c2cnc(nc2)SCC)N2CCOCC2)c(n(nc1C)C)C
• Canonical SMILES: CCSc1ncc(cn1)C(N1CCOCC1)C#Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N5OS/c1-5-26-19-20-12-16(13-21-19)18(24-8-10-25-11-9-24)7-6-17-14(2)22-23(4)15(17)3/h12-13,18H,5,8-11H2,1-4H3
• InChIKey: FPXWNERZBXEYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(ethylsulfanyl)pyrimidin-5-yl]-3-(trimethyl-1H-pyrazol-4-yl)prop-2-yn-1-yl}morpholine
• IUPAC传统名: 4-{1-[2-(ethylsulfanyl)pyrimidin-5-yl]-3-(trimethylpyrazol-4-yl)prop-2-yn-1-yl}morpholine
• 别名: 4-[1-[2-(ethylthio)pyrimidin-5-yl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3312833
• LogD (pH = 7.4): 2.3493063
• Log P: 2.3495407
• 摩尔折射率: 116.4015 cm^3
• 极化性: 40.258 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6