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

• ChemBase编号: 608011
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)7-17-21-8-14-11-25(12-16(14)22-17)18-10-20-9-15(23-18)19(26)24-3-5-27-6-4-24/h8-10,13H,3-7,11-12H2,1-2H3
• InChIKey: QQFGCKFFWSHUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carbonyl}morpholine
• 别名: 2-isobutyl-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): 1.2789466
• LogD (pH = 7.4): 1.279014
• Log P: 1.2790148
• 摩尔折射率: 101.7708 cm^3
• 极化性: 37.928333 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.83
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4