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

• ChemBase编号: 754039
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O4/c1-10-13(16(26)21-17(27)20-10)6-14(24)18-7-11-3-4-23(9-11)12-5-15(25)22(2)19-8-12/h5,8,11H,3-4,6-7,9H2,1-2H3,(H,18,24)(H2,20,21,26,27)
• InChIKey: OCAGYRVARLEJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-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: 9.9380045
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2200727
• LogD (pH = 7.4): -2.2212977
• Log P: -2.2200556
• 摩尔折射率: 99.2638 cm^3
• 极化性: 36.212246 Å^3
• 极化表面积: 123.21 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: 3
• Log P: -1.35
• LOG S: -2.09
• 极化表面积: 132.95 Å^2
• 可自由旋转的化学键: 5