6-[6-hydroxy-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase编号: 550582
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)c2sccc2)CC(CN(c2ncc(C(=O)N)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccc(cn1)C(=O)N)C(=O)c1cccs1
• InChI: InChI=1S/C16H18N4O3S/c17-15(22)11-3-4-14(18-8-11)19-5-6-20(10-12(21)9-19)16(23)13-2-1-7-24-13/h1-4,7-8,12,21H,5-6,9-10H2,(H2,17,22)
• InChIKey: SYRGEYMEUGKNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[6-hydroxy-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• 别名: 6-[6-hydroxy-4-(2-thienylcarbonyl)-1,4-diazepan-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.982922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43462676
• LogD (pH = 7.4): 0.51826376
• Log P: 0.51944983
• 摩尔折射率: 91.5658 cm^3
• 极化性: 33.700245 Å^3
• 极化表面积: 99.76 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: 2
• Log P: -0.32
• LOG S: -2.76
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 3