2-[methyl(propan-2-yl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 496724
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1c(N2CC(CNC(=O)CN(C(C)C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN(C(C)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)19(3)11-15(22)17-8-13-5-6-21(10-13)14-7-16(23)20(4)18-9-14/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,17,22)
• InChIKey: DKLVSJXMUCGMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(propan-2-yl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[isopropyl(methyl)amino]-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~-isopropyl-N~2~-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.677293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.163073
• LogD (pH = 7.4): -1.3939229
• Log P: -0.6451789
• 摩尔折射率: 92.092 cm^3
• 极化性: 34.324757 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6