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

• ChemBase编号: 841760
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCOC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1COCC1)CCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-26-19-14(11-22-16-6-9-27-13-16)10-17-18(23-19)12-24(20(17)25)8-5-15-4-2-3-7-21-15/h2-4,7,10,16,22H,5-6,8-9,11-13H2,1H3
• InChIKey: XWINVJMJPOOEQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.54737
• LogD (pH = 7.4): 0.16951385
• Log P: 0.60791177
• 摩尔折射率: 101.073 cm^3
• 极化性: 38.979393 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.96
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7