N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 534148
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(Nc1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C18H20N6O/c1-3-13-7-16(25-24-13)11(2)21-18-14-9-20-10-15(14)22-17(23-18)12-5-4-6-19-8-12/h4-8,11,20H,3,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: COQIPTYJEIPCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(3-ethyl-5-isoxazolyl)ethyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.934565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.018460594
• LogD (pH = 7.4): 1.6723663
• Log P: 2.1128743
• 摩尔折射率: 107.3335 cm^3
• 极化性: 36.38836 Å^3
• 极化表面积: 88.76 Å^2