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

• ChemBase编号: 829799
• 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)CNC1CCN(CC1)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCN(CC1)C)CCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-26-10-6-18(7-11-26)24-14-16-13-19-20(25-21(16)29-2)15-27(22(19)28)12-8-17-5-3-4-9-23-17/h3-5,9,13,18,24H,6-8,10-12,14-15H2,1-2H3
• InChIKey: WKFQMQBCBHYUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5847006
• LogD (pH = 7.4): -1.1852223
• Log P: 0.73349154
• 摩尔折射率: 112.914 cm^3
• 极化性: 43.483356 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7