5-{3-[2-(ethylsulfanyl)pyrimidin-5-yl]-3-(morpholin-4-yl)prop-1-yn-1-yl}pyridin-2-amine

• ChemBase编号: 710773
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: C(#Cc1cnc(N)cc1)C(c1cnc(nc1)SCC)N1CCOCC1
• Canonical SMILES: CCSc1ncc(cn1)C(N1CCOCC1)C#Cc1ccc(nc1)N
• InChI: InChI=1S/C18H21N5OS/c1-2-25-18-21-12-15(13-22-18)16(23-7-9-24-10-8-23)5-3-14-4-6-17(19)20-11-14/h4,6,11-13,16H,2,7-10H2,1H3,(H2,19,20)
• InChIKey: YIULGPUEYCXBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(ethylsulfanyl)pyrimidin-5-yl]-3-(morpholin-4-yl)prop-1-yn-1-yl}pyridin-2-amine
• IUPAC传统名: 5-{3-[2-(ethylsulfanyl)pyrimidin-5-yl]-3-(morpholin-4-yl)prop-1-yn-1-yl}pyridin-2-amine
• 别名: 5-{3-[2-(ethylthio)pyrimidin-5-yl]-3-morpholin-4-ylprop-1-yn-1-yl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.74454
• LogD (pH = 7.4): 2.1306999
• Log P: 2.1386082
• 摩尔折射率: 100.6139 cm^3
• 极化性: 38.403656 Å^3
• 极化表面积: 77.16 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: 1
• Log P: 2.48
• LOG S: -2.9
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6