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

• ChemBase编号: 842895
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(=O)n(c(nc1CN(c1nc(nc3c1CNC3)C1CCCC1)C2)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)c1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-11-21-16-10-25(9-14(16)19(26)24(11)2)18-13-7-20-8-15(13)22-17(23-18)12-5-3-4-6-12/h12,20H,3-10H2,1-2H3
• InChIKey: WDOCOXSPYMVRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{2-cyclopentyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-cyclopentyl-2',3'-dimethyl-5',6,7,7'-tetrahydro-5H-4,6'-bipyrrolo[3,4-d]pyrimidin-4'(3'H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2475025
• LogD (pH = 7.4): 1.3412372
• Log P: 1.6402504
• 摩尔折射率: 101.1888 cm^3
• 极化性: 37.529385 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2