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

• ChemBase编号: 328507
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1c(N2CC(CNC(=O)c3c(nc(cc3)OC)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O4/c1-22-16(24)8-13(10-20-22)23-7-6-12(11-23)9-19-17(25)14-4-5-15(26-2)21-18(14)27-3/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,19,25)
• InChIKey: DPWSFMDJQHCYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.329269
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20001046
• LogD (pH = 7.4): 0.20001367
• Log P: 0.20001416
• 摩尔折射率: 101.5626 cm^3
• 极化性: 37.186123 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6