4-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}morpholine-2-carboxamide

• ChemBase编号: 746984
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)N1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)c1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C16H23N5O2/c17-14(22)13-9-21(5-6-23-13)16-11-7-18-8-12(11)19-15(20-16)10-3-1-2-4-10/h10,13,18H,1-9H2,(H2,17,22)
• InChIKey: RRROWQDDEJDZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}morpholine-2-carboxamide
• IUPAC传统名: 4-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}morpholine-2-carboxamide
• 别名: 4-(2-cyclopentyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8955872
• LogD (pH = 7.4): 0.69412744
• Log P: 0.9942878
• 摩尔折射率: 86.697 cm^3
• 极化性: 32.962475 Å^3
• 极化表面积: 93.37 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: 2
• Log P: -1.3
• LOG S: -1.71
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3