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

• ChemBase编号: 744696
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1c(N2CC(CNC(=O)Cc3c(nc(nc3C)N)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N7O2/c1-11-15(12(2)23-18(19)22-11)7-16(26)20-8-13-4-5-25(10-13)14-6-17(27)24(3)21-9-14/h6,9,13H,4-5,7-8,10H2,1-3H3,(H,20,26)(H2,19,22,23)
• InChIKey: VJWYWDIIYDYTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethyl-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: 15.322584
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.457805
• LogD (pH = 7.4): -1.2892786
• Log P: -1.2866305
• 摩尔折射率: 104.7112 cm^3
• 极化性: 37.93929 Å^3
• 极化表面积: 116.81 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: -1.51
• LOG S: -1.93
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5