N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 510000
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H19N5O2/c1-26-19-15(10-13-4-2-6-16(13)23-19)18(25)22-11-14-5-3-7-21-17(14)24-9-8-20-12-24/h3,5,7-10,12H,2,4,6,11H2,1H3,(H,22,25)
• InChIKey: NRNNJKGLXPOKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.337911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.561137
• LogD (pH = 7.4): 1.9888226
• Log P: 2.0127003
• 摩尔折射率: 107.8279 cm^3
• 极化性: 36.395527 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.43
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5