2,4,6-trimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 686111
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(cc3C)C)C)CC2)cnn(c1=O)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-7-14(2)19(15(3)8-13)20(26)21-10-16-5-6-24(12-16)17-9-18(25)23(4)22-11-17/h7-9,11,16H,5-6,10,12H2,1-4H3,(H,21,26)
• InChIKey: IGEVYOGSCAVWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.889903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0843768
• LogD (pH = 7.4): 2.0843782
• Log P: 2.0843782
• 摩尔折射率: 105.2897 cm^3
• 极化性: 38.248917 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4