4-(azonan-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 335897
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(N2CCCCCCCC2)ccn1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C19H27N5O/c25-19(22-9-7-16-14-20-15-23-16)18-13-17(8-10-21-18)24-11-5-3-1-2-4-6-12-24/h8,10,13-15H,1-7,9,11-12H2,(H,20,23)(H,22,25)
• InChIKey: ADIUBCXKCBXALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azonan-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(azonan-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-(1-azonanyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.5778754
• LogD (pH = 7.4): 2.3794234
• Log P: 2.4323437
• 摩尔折射率: 99.6224 cm^3
• 极化性: 37.498276 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.08777
• 质子受体: 4