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

• ChemBase编号: 732216
• 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)CNc1nc(nc(c1)CC)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cc(CC)nc(n1)C)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-4-15-10-19(24-13(2)23-15)22-11-14-9-17-18(25-20(14)28-3)12-26(21(17)27)16-7-5-6-8-16/h9-10,16H,4-8,11-12H2,1-3H3,(H,22,23,24)
• InChIKey: OMEDNJCPKIUDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(6-ethyl-2-methylpyrimidin-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: 13.997609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5565656
• LogD (pH = 7.4): 2.8272033
• Log P: 2.95158
• 摩尔折射率: 109.6222 cm^3
• 极化性: 40.53575 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: 2.85
• LOG S: -4.42
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6