N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}propanamide

• ChemBase编号: 776713
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncc(cc1=O)N(CCc1ccccc1)C)C(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(n1ncc(cc1=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-13(17(23)18-2)21-16(22)11-15(12-19-21)20(3)10-9-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,18,23)
• InChIKey: UFVXELPDIPUTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}propanamide
• IUPAC传统名: N-methyl-2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}propanamide
• 别名: N-methyl-2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.477351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0789415
• LogD (pH = 7.4): 1.0789417
• Log P: 1.0789417
• 摩尔折射率: 91.2168 cm^3
• 极化性: 33.822983 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6