2-cyclopentyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 619901
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(c2c(nc1C1CCCC1)CNC2)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1nc(nc2c1CNC2)C1CCCC1)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)7-14-8-15(25-24-14)9-21-19-16-10-20-11-17(16)22-18(23-19)13-5-3-4-6-13/h8,12-13,20H,3-7,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: FOYDBEOKKWDHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-[(3-isobutylisoxazol-5-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.37
• LOG S: -2.71
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.4792724
• LogD (pH = 7.4): 3.0726295
• Log P: 3.3766527
• 摩尔折射率: 100.0357 cm^3
• 极化性: 37.253395 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.669321
• 质子受体: 5
• 质子供体: 2