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

• ChemBase编号: 556550
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCNCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCNCC1)CCc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-28-20-15(13-24-17-5-9-22-10-6-17)12-18-19(25-20)14-26(21(18)27)11-7-16-4-2-3-8-23-16/h2-4,8,12,17,22,24H,5-7,9-11,13-14H2,1H3
• InChIKey: QQDKPCVLFPSKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{[(piperidin-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-[(piperidin-4-ylamino)methyl]-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 2-methoxy-3-[(piperidin-4-ylamino)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: 14.009186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.117127
• LogD (pH = 7.4): -2.4195364
• Log P: 0.3504436
• 摩尔折射率: 107.6193 cm^3
• 极化性: 41.64265 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 0.44
• LOG S: -1.06
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7