4-(4-ethyl-6-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 388116
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(c3nc(nc(c3)CC)N3CCOCC3)cccc1ccn2
• Canonical SMILES: CCc1nc(nc(c1)c1cccc2n1ncc2)N1CCOCC1
• InChI: InChI=1S/C17H19N5O/c1-2-13-12-15(16-5-3-4-14-6-7-18-22(14)16)20-17(19-13)21-8-10-23-11-9-21/h3-7,12H,2,8-11H2,1H3
• InChIKey: OARSXOIBMDTJLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{pyrazolo[1,5-a]pyridin-7-yl}pyrimidin-2-yl)morpholine
• 别名: 7-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9250386
• LogD (pH = 7.4): 2.932884
• Log P: 2.9329848
• 摩尔折射率: 99.9514 cm^3
• 极化性: 35.191933 Å^3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 3