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

• ChemBase编号: 497941
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1ncccn1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncccn1)C1CCCC1
• InChI: InChI=1S/C18H21N5O2/c1-25-16-12(10-21-18-19-7-4-8-20-18)9-14-15(22-16)11-23(17(14)24)13-5-2-3-6-13/h4,7-9,13H,2-3,5-6,10-11H2,1H3,(H,19,20,21)
• InChIKey: QDLNEQGOAVVONA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.878263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6271394
• LogD (pH = 7.4): 1.6302402
• Log P: 1.63028
• 摩尔折射率: 95.4119 cm^3
• 极化性: 35.182358 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: 1.5
• LOG S: -2.96
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5