4-[2-(3-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethyl]morpholine

• ChemBase编号: 480395
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1c(ccn1CCN1CCOCC1)c1cc(c2nc(ncc2)SC)ccc1
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)c1ccn(n1)CCN1CCOCC1
• InChI: InChI=1S/C20H23N5OS/c1-27-20-21-7-5-18(22-20)16-3-2-4-17(15-16)19-6-8-25(23-19)10-9-24-11-13-26-14-12-24/h2-8,15H,9-14H2,1H3
• InChIKey: YVSXVKQACGAZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(3-{3-[2-(methylsulfanyl)pyrimidin-4-yl]phenyl}pyrazol-1-yl)ethyl]morpholine
• 别名: 4-[2-(3-{3-[2-(methylthio)-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1180182
• LogD (pH = 7.4): 3.4983582
• Log P: 3.6508942
• 摩尔折射率: 120.9526 cm^3
• 极化性: 44.666603 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: 3.26
• LOG S: -3.75
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6