4-{[(1S)-1-carbamoyl-2-methylpropyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 546484
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(c1cc(N[C@H](C(=O)N)C(C)C)ccn1)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N[C@H](C(=O)N)C(C)C)C
• InChI: InChI=1S/C14H22N4O2/c1-8(2)12(13(15)19)18-10-5-6-16-11(7-10)14(20)17-9(3)4/h5-9,12H,1-4H3,(H2,15,19)(H,16,18)(H,17,20)/t12-/m0/s1
• InChIKey: OEOPGACFRYELQD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S)-1-carbamoyl-2-methylpropyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(1S)-1-carbamoyl-2-methylpropyl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-{[(1S)-1-(aminocarbonyl)-2-methylpropyl]amino}-N-isopropyl-2-pyridinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.628626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.52291316
• LogD (pH = 7.4): 0.5882942
• Log P: 0.58920133
• 摩尔折射率: 78.2617 cm^3
• 极化性: 29.36464 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.56
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6