2-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}amino)pyridine-3-carboxylic acid

• ChemBase编号: 633723
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c(C(=O)O)cccn2)CC1)C
• Canonical SMILES: OC(=O)c1cccnc1NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21N5O3/c1-21-15(23)9-13(11-20-21)22-7-4-12(5-8-22)10-19-16-14(17(24)25)3-2-6-18-16/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3,(H,18,19)(H,24,25)
• InChIKey: LOWLEZYAQHTXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}amino)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}amino)pyridine-3-carboxylic acid
• 别名: 2-({[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}amino)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.5079086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6458688
• LogD (pH = 7.4): -1.3432952
• Log P: -0.6291607
• 摩尔折射率: 96.4974 cm^3
• 极化性: 34.589077 Å^3
• 极化表面积: 98.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.96
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5