6-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

• ChemBase编号: 488439
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N([C@@H]1c2c(C[C@H]1O)cccc2)C(=O)c1cnc(N(C)C)cc1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1ccc(nc1)N(C)C)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-20(2)15-8-7-12(10-18-15)17(22)19-16-13-6-4-3-5-11(13)9-14(16)21/h3-8,10,14,16,21H,9H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: VQCAGCTWWAZGDA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.840631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6238775
• LogD (pH = 7.4): 1.724722
• Log P: 1.7261848
• 摩尔折射率: 86.1732 cm^3
• 极化性: 32.08895 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.1
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3