6-(hydroxymethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 829223
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1c(N2CC(CNC(=O)c3nc(CO)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: OCc1cccc(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21N5O3/c1-21-16(24)7-14(9-19-21)22-6-5-12(10-22)8-18-17(25)15-4-2-3-13(11-23)20-15/h2-4,7,9,12,23H,5-6,8,10-11H2,1H3,(H,18,25)
• InChIKey: TUURABJHZNGEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• 别名: 6-(hydroxymethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.974827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9735935
• LogD (pH = 7.4): -0.97358614
• Log P: -0.9735859
• 摩尔折射率: 93.9309 cm^3
• 极化性: 34.575874 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: -1.94
• LOG S: -1.36
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5