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

• ChemBase编号: 525800
• 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)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)19-22-11-15-12-25(13-16(15)23-19)17-5-4-14(10-21-17)18(26)24-6-8-27-9-7-24/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: FCFIYQVEYQJXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonyl)morpholine
• 别名: 2-tert-butyl-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): 2.4543395
• LogD (pH = 7.4): 2.5231197
• Log P: 2.5240746
• 摩尔折射率: 104.2256 cm^3
• 极化性: 38.789387 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.81
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3