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

• ChemBase编号: 554148
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cn1c(C)cc(nc1=O)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N6O3/c1-12-6-13(2)24(18(27)21-12)11-16(25)19-8-14-4-5-23(10-14)15-7-17(26)22(3)20-9-15/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,19,25)
• InChIKey: LLKSQQIPOLKCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.30736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5733155
• LogD (pH = 7.4): -1.573314
• Log P: -1.573314
• 摩尔折射率: 103.2076 cm^3
• 极化性: 37.503098 Å^3
• 极化表面积: 97.68 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: -1.91
• LOG S: -1.59
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5