N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 838711
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12C(C(=O)NCc3cc4c(nc3)CCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C16H19N5O/c22-16(15-14-13(4-5-17-15)20-9-21-14)19-8-10-6-11-2-1-3-12(11)18-7-10/h6-7,9,15,17H,1-5,8H2,(H,19,22)(H,20,21)
• InChIKey: ZKWRSXKFVCZDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.88344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5954009
• LogD (pH = 7.4): -0.082718864
• Log P: 0.025238354
• 摩尔折射率: 82.6482 cm^3
• 极化性: 31.61427 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.96
• LOG S: -0.56
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3