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

• ChemBase编号: 838428
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCCCC1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-28-21-16(14-24-17-7-3-2-4-8-17)13-19-20(25-21)15-26(22(19)27)12-10-18-9-5-6-11-23-18/h5-6,9,11,13,17,24H,2-4,7-8,10,12,14-15H2,1H3
• InChIKey: SWYWIBKYPAQZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-[(cyclohexylamino)methyl]-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(cyclohexylamino)methyl]-2-methoxy-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: 14.009113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42380264
• LogD (pH = 7.4): 1.2479184
• Log P: 2.505956
• 摩尔折射率: 108.4771 cm^3
• 极化性: 41.955887 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.64
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7