2-(dimethylamino)-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 440932
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(N(C)C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(N(C)C)C)CCc1ccccn1
• InChI: InChI=1S/C21H27N5O3/c1-14(25(2)3)19(27)23-12-15-11-17-18(24-20(15)29-4)13-26(21(17)28)10-8-16-7-5-6-9-22-16/h5-7,9,11,14H,8,10,12-13H2,1-4H3,(H,23,27)
• InChIKey: NLWIHRLUZISWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• 别名: 2-(dimethylamino)-N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.904704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.772487
• LogD (pH = 7.4): 0.0028006572
• Log P: 0.5532144
• 摩尔折射率: 110.055 cm^3
• 极化性: 42.069286 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.22
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8