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

• ChemBase编号: 626774
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ccnc(n1)N)C1CCCC1
• InChI: InChI=1S/C18H22N6O2/c1-26-16-11(9-21-15-6-7-20-18(19)23-15)8-13-14(22-16)10-24(17(13)25)12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H3,19,20,21,23)
• InChIKey: SOUIMIGENQPFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.057255317
• LogD (pH = 7.4): 1.1128364
• Log P: 1.3958117
• 摩尔折射率: 100.4258 cm^3
• 极化性: 36.332222 Å^3
• 极化表面积: 106.26 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: 2
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5