4-{[(2R)-1-hydroxybutan-2-yl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 745326
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(c1cc(N[C@@H](CO)CC)ccn1)NCc1cnccc1
• Canonical SMILES: CC[C@@H](Nc1ccnc(c1)C(=O)NCc1cccnc1)CO
• InChI: InChI=1S/C16H20N4O2/c1-2-13(11-21)20-14-5-7-18-15(8-14)16(22)19-10-12-4-3-6-17-9-12/h3-9,13,21H,2,10-11H2,1H3,(H,18,20)(H,19,22)/t13-/m1/s1
• InChIKey: BIIRTZWNWOTTRZ-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406619
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2981774
• LogD (pH = 7.4): 0.44228333
• Log P: 0.4443143
• 摩尔折射率: 85.3888 cm^3
• 极化性: 31.931337 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -1.11
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 7