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

• ChemBase编号: 400668
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc(c1)C)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cc(C)nc(n1)N)C1CCCC1
• InChI: InChI=1S/C19H24N6O2/c1-11-7-16(24-19(20)22-11)21-9-12-8-14-15(23-17(12)27-2)10-25(18(14)26)13-5-3-4-6-13/h7-8,13H,3-6,9-10H2,1-2H3,(H3,20,21,22,24)
• InChIKey: MSOYZYILHKIOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-amino-6-methylpyrimidin-4-yl)amino]methyl}-6-cyclopentyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-{[(2-amino-6-methylpyrimidin-4-yl)amino]methyl}-6-cyclopentyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[(2-amino-6-methylpyrimidin-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: 13.997219
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.32965356
• LogD (pH = 7.4): 0.7594987
• Log P: 1.5271817
• 摩尔折射率: 105.0173 cm^3
• 极化性: 38.090706 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: 2.15
• LOG S: -3.72
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5