4-(6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carbonyl)morpholine

• ChemBase编号: 708488
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H20N6O2/c1-2-15-19-7-12-10-23(11-14(12)20-15)16-9-18-8-13(21-16)17(24)22-3-5-25-6-4-22/h7-9H,2-6,10-11H2,1H3
• InChIKey: ITZVGKRDICMTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carbonyl)morpholine
• 别名: 2-ethyl-6-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5507645
• LogD (pH = 7.4): 0.55084383
• Log P: 0.55084485
• 摩尔折射率: 92.6212 cm^3
• 极化性: 34.263134 Å^3
• 极化表面积: 84.34 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: 6
• 质子供体: 0
• Log P: -1.31
• LOG S: -1.87
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3