N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 737973
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-19-13(20)7-6-11(18-19)15(21)17-12-8-9-4-2-3-5-10(9)14(12)16/h2-7,12,14H,8,16H2,1H3,(H,17,21)/t12-,14-/m0/s1
• InChIKey: JMCTUDYONOXTDW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.502197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4266355
• LogD (pH = 7.4): -0.9439633
• Log P: 0.39001802
• 摩尔折射率: 79.0603 cm^3
• 极化性: 29.877186 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.15
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 2