6-[4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 662561
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(c2c(C#N)cccn2)CC(CN(c2ncc(C(=O)O)cc2)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H17N5O3/c18-8-12-2-1-5-19-16(12)22-7-6-21(10-14(23)11-22)15-4-3-13(9-20-15)17(24)25/h1-5,9,14,23H,6-7,10-11H2,(H,24,25)
• InChIKey: OFRGYDMYFQHTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[4-(3-cyanopyridin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9179664
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.2599744
• LogD (pH = 7.4): -1.240715
• Log P: -0.2223836
• 摩尔折射率: 92.2887 cm^3
• 极化性: 33.726833 Å^3
• 极化表面积: 113.58 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: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.0
• 极化表面积: 113.58 Å^2
• 可自由旋转的化学键: 3