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

• ChemBase编号: 397948
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(c2ncc(C(=O)N3CCOCC3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)9-18-21-11-16-12-25(13-17(16)23-18)19-4-3-15(10-22-19)20(26)24-5-7-27-8-6-24/h3-4,10-11,14H,5-9,12-13H2,1-2H3
• InChIKey: OQKPOUNNJUDCHM-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]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonyl}morpholine
• 别名: 2-isobutyl-6-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]-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): 2.0559025
• LogD (pH = 7.4): 2.1247137
• Log P: 2.1256688
• 摩尔折射率: 104.2997 cm^3
• 极化性: 38.790047 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: -0.26
• LOG S: -2.97
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4