N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 545874
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O3/c1-11-18-8-13(17(26)21-11)5-15(24)19-7-12-3-4-23(10-12)14-6-16(25)22(2)20-9-14/h6,8-9,12H,3-5,7,10H2,1-2H3,(H,19,24)(H,18,21,26)
• InChIKey: LGOIHLTWSQOAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: 2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.235163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0760405
• LogD (pH = 7.4): -2.0815005
• Log P: -2.0759213
• 摩尔折射率: 96.8251 cm^3
• 极化性: 35.673157 Å^3
• 极化表面积: 106.47 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: 2
• Log P: -2.0
• LOG S: -1.42
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 5