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

• ChemBase编号: 703827
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CC)C)OC)CCc1ncccc1
• Canonical SMILES: CCC(NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-14(2)22-12-15-11-17-18(23-19(15)26-3)13-24(20(17)25)10-8-16-7-5-6-9-21-16/h5-7,9,11,14,22H,4,8,10,12-13H2,1-3H3
• InChIKey: WVDSVYAIPBKEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)amino]methyl}-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 2-methoxy-6-[2-(pyridin-2-yl)ethyl]-3-[(sec-butylamino)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-[(sec-butylamino)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): -0.8304726
• LogD (pH = 7.4): 0.8929457
• Log P: 2.002591
• 摩尔折射率: 101.1543 cm^3
• 极化性: 39.001373 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8