6-(dimethylamino)-N-[(2S)-oxolan-2-ylmethyl]pyridine-3-carboxamide

• ChemBase编号: 547865
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)NC[C@H]2OCCC2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C13H19N3O2/c1-16(2)12-6-5-10(8-14-12)13(17)15-9-11-4-3-7-18-11/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,15,17)/t11-/m0/s1
• InChIKey: ICUSDQDVUTXQJY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[(2S)-oxolan-2-ylmethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[(2S)-oxolan-2-ylmethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[(2S)-tetrahydrofuran-2-ylmethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.592289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8480192
• LogD (pH = 7.4): 0.9495069
• Log P: 0.9509802
• 摩尔折射率: 70.873 cm^3
• 极化性: 26.272749 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.87
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4