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

• ChemBase编号: 544094
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc(c1)C(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cc(nc(n1)C)C(C)C)C1CCCC1
• InChI: InChI=1S/C22H29N5O2/c1-13(2)18-10-20(25-14(3)24-18)23-11-15-9-17-19(26-21(15)29-4)12-27(22(17)28)16-7-5-6-8-16/h9-10,13,16H,5-8,11-12H2,1-4H3,(H,23,24,25)
• InChIKey: UDRLOQPQTTZWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-({[2-methyl-6-(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-{[(6-isopropyl-2-methylpyrimidin-4-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[(6-isopropyl-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): 2.2416303
• LogD (pH = 7.4): 3.4002094
• Log P: 3.4882414
• 摩尔折射率: 114.1967 cm^3
• 极化性: 42.373005 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: 3.2
• LOG S: -4.82
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6