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

• ChemBase编号: 679319
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C(C)C)cncn1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncncc1C(C)C)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-13(2)17-10-22-12-24-19(17)23-9-14-8-16-18(25-20(14)28-3)11-26(21(16)27)15-6-4-5-7-15/h8,10,12-13,15H,4-7,9,11H2,1-3H3,(H,22,23,24)
• InChIKey: GNWOLFZZZGCXNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6410847
• LogD (pH = 7.4): 2.7886813
• Log P: 2.7909608
• 摩尔折射率: 109.9702 cm^3
• 极化性: 40.611973 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.47
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6