4-(azepan-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide

• ChemBase编号: 393782
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c2n(cc1CNC(=O)c1cc(N3CCCCCC3)ccn1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCC1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(22-14-16-15-25-12-6-3-7-19(25)23-16)18-13-17(8-9-21-18)24-10-4-1-2-5-11-24/h3,6-9,12-13,15H,1-2,4-5,10-11,14H2,(H,22,26)
• InChIKey: LIVNLZOZRFSPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}pyridine-2-carboxamide
• 别名: 4-(1-azepanyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.401669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6123135
• LogD (pH = 7.4): 2.196003
• Log P: 2.2109673
• 摩尔折射率: 102.6446 cm^3
• 极化性: 38.113758 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 1.01
• LOG S: -2.61
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4