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

• ChemBase编号: 555936
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(N2CC(CN(C(=O)c3[nH]ccc3)CC2)O)c(C(=O)N)cccn1
• Canonical SMILES: OC1CN(CCN(C1)c1ncccc1C(=O)N)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C16H19N5O3/c17-14(23)12-3-1-6-19-15(12)20-7-8-21(10-11(22)9-20)16(24)13-4-2-5-18-13/h1-6,11,18,22H,7-10H2,(H2,17,23)
• InChIKey: CZJHOMVROBODLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.53252584
• LogD (pH = 7.4): -0.39562935
• Log P: -0.39354628
• 摩尔折射率: 89.3122 cm^3
• 极化性: 32.716976 Å^3
• 极化表面积: 115.55 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: -2.96
• LOG S: -0.38
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 3