2-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 706348
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCNc1ncccc1C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-4-8-19-16(12)20-9-10-21-17(23)14-11-13-6-3-7-15(13)22-18(14)24-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: VTBUHRFEFCCZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.418675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.059589
• LogD (pH = 7.4): 2.1425052
• Log P: 2.312983
• 摩尔折射率: 94.5909 cm^3
• 极化性: 34.721596 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.08
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6