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

• ChemBase编号: 746828
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1c(N2CC(CNC(=O)c3cc(ncc3)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21N5O3/c1-21-16(23)8-14(10-20-21)22-6-4-12(11-22)9-19-17(24)13-3-5-18-15(7-13)25-2/h3,5,7-8,10,12H,4,6,9,11H2,1-2H3,(H,19,24)
• InChIKey: KZTJSWLILNOMDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23680082
• LogD (pH = 7.4): -0.23677261
• Log P: -0.2367721
• 摩尔折射率: 94.7859 cm^3
• 极化性: 34.63376 Å^3
• 极化表面积: 87.13 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: 1
• Log P: -0.61
• LOG S: -2.49
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5