5-chloro-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 634216
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H19ClN4O2/c1-12-10-19-4-3-15(12)21-5-2-6-22(8-7-21)16-14(18)9-13(11-20-16)17(23)24/h3-4,9-11H,2,5-8H2,1H3,(H,23,24)
• InChIKey: MGJQLFWDSKCESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8855981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5510436
• LogD (pH = 7.4): 1.5906651
• Log P: 1.5942247
• 摩尔折射率: 95.0025 cm^3
• 极化性: 34.90659 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 3.54
• LOG S: -4.75
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3