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

• ChemBase编号: 709884
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(N3CCOCC3)nccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)10-18-22-11-15-12-25(13-17(15)23-18)20(26)16-4-3-5-21-19(16)24-6-8-27-9-7-24/h3-5,11,14H,6-10,12-13H2,1-2H3
• InChIKey: AKKJUUANYTYDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridin-2-yl}morpholine
• IUPAC传统名: 4-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridin-2-yl}morpholine
• 别名: 2-isobutyl-6-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9941051
• LogD (pH = 7.4): 2.123724
• Log P: 2.1256688
• 摩尔折射率: 104.2997 cm^3
• 极化性: 38.791946 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.61
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4