7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 464380
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(=O)[nH]ccc2cc1)NCc1cnccc1
• Canonical SMILES: O=c1[nH]ccc2c1cc(cc2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H17N5O/c28-22-19-10-16(4-3-15(19)5-8-25-22)18-11-20(27-21-17(18)6-9-24-21)26-13-14-2-1-7-23-12-14/h1-12H,13H2,(H,25,28)(H2,24,26,27)
• InChIKey: LALSSEYJVDNIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2H-isoquinolin-1-one
• 别名: 7-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 12.756268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1055892
• LogD (pH = 7.4): 2.774735
• Log P: 2.794043
• 摩尔折射率: 110.4172 cm^3
• 极化性: 42.243225 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -2.42
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4