3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 658207
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN(Cc1nnc(o1)CC)C)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN(Cc1nnc(o1)CC)C)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-6-15-20-21-16(26-15)10-22(4)8-12-7-13-14(19-17(12)25-5)9-23(11(2)3)18(13)24/h7,11H,6,8-10H2,1-5H3
• InChIKey: LIBCMWXFGDDVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)-6-isopropyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino]methyl}-6-isopropyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.999707
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5471987
• LogD (pH = 7.4): 0.6392022
• Log P: 0.6405109
• 摩尔折射率: 99.2249 cm^3
• 极化性: 36.82254 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.9
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7