4-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 646044
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(c1cc(NC(c2cnccc2)CC(C)(C)C)ccn1)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)23-19(25)17-11-16(8-10-22-17)24-18(12-20(3,4)5)15-7-6-9-21-13-15/h6-11,13-14,18H,12H2,1-5H3,(H,22,24)(H,23,25)
• InChIKey: NTXHRUBECQZWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-{[3,3-dimethyl-1-(3-pyridinyl)butyl]amino}-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.706789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7988772
• LogD (pH = 7.4): 2.9374893
• Log P: 2.9394343
• 摩尔折射率: 101.8886 cm^3
• 极化性: 38.67063 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.39
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7