4-(2-aminopyridine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 542024
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H24N4O3/c17-14-9-13(3-4-18-14)15(21)20-7-8-23-12-16(22,11-20)10-19-5-1-2-6-19/h3-4,9,22H,1-2,5-8,10-12H2,(H2,17,18)
• InChIKey: AFQZZUZUPRXVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-aminopyridine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-aminopyridine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-aminoisonicotinoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0222893
• LogD (pH = 7.4): -2.3450334
• Log P: -0.6815273
• 摩尔折射率: 88.2735 cm^3
• 极化性: 33.237225 Å^3
• 极化表面积: 91.92 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.45
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3