N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[(2R)-1-hydroxybutan-2-yl]amino}pyridine-2-carboxamide

• ChemBase编号: 742869
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(c1cc(N[C@@H](CO)CC)ccn1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC[C@@H](Nc1ccnc(c1)C(=O)NCc1ccc2c(c1)OCO2)CO
• InChI: InChI=1S/C18H21N3O4/c1-2-13(10-22)21-14-5-6-19-15(8-14)18(23)20-9-12-3-4-16-17(7-12)25-11-24-16/h3-8,13,22H,2,9-11H2,1H3,(H,19,21)(H,20,23)/t13-/m1/s1
• InChIKey: VKUQLLFYRHDCRV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[(2R)-1-hydroxybutan-2-yl]amino}pyridine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[(2R)-1-hydroxybutan-2-yl]amino}pyridine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{[(1R)-1-(hydroxymethyl)propyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.459531
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2115961
• LogD (pH = 7.4): 1.2842028
• Log P: 1.2852201
• 摩尔折射率: 93.3126 cm^3
• 极化性: 35.3196 Å^3
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 7