3-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-6-cyclopentyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 462480
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c2c(ncn1)CCC2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncnc2c1CCC2)C1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-28-20-13(10-22-19-15-7-4-8-17(15)23-12-24-19)9-16-18(25-20)11-26(21(16)27)14-5-2-3-6-14/h9,12,14H,2-8,10-11H2,1H3,(H,22,23,24)
• InChIKey: MCXSFSPCDLTXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)methyl]-6-cyclopentyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-({5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}methyl)-6-cyclopentyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.99761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.064356
• LogD (pH = 7.4): 2.4203548
• Log P: 2.427553
• 摩尔折射率: 108.2368 cm^3
• 极化性: 39.813534 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.27
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5