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

• ChemBase编号: 472800
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N6O3/c1-10-17-8-13(16(25)20-10)15(24)18-6-11-3-4-22(9-11)12-5-14(23)21(2)19-7-12/h5,7-8,11H,3-4,6,9H2,1-2H3,(H,18,24)(H,17,20,25)
• InChIKey: OFKPBNBDKSEYCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.011818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.008678
• LogD (pH = 7.4): -2.0178351
• Log P: -2.0085554
• 摩尔折射率: 92.2759 cm^3
• 极化性: 33.844715 Å^3
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.48
• LOG S: -0.9
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4