6-amino-N-(3-hydroxy-3-methylbutyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 476619
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: C(=O)(c1cnc(cc1)N)N(CCC(O)(C)C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C12H19N3O2/c1-12(2,17)6-7-15(3)11(16)9-4-5-10(13)14-8-9/h4-5,8,17H,6-7H2,1-3H3,(H2,13,14)
• InChIKey: GTBFVOPNWKWOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-(3-hydroxy-3-methylbutyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-(3-hydroxy-3-methylbutyl)-N-methylpyridine-3-carboxamide
• 别名: 6-amino-N-(3-hydroxy-3-methylbutyl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.354307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2992668
• LogD (pH = 7.4): -0.116846055
• Log P: -0.11389319
• 摩尔折射率: 68.0015 cm^3
• 极化性: 25.087286 Å^3
• 极化表面积: 79.45 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: 2
• Log P: -0.03
• LOG S: -2.22
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4