4-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 853362
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(c1cc(NCCNc2ncccc2C)ccn1)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCCNc1ncccc1C)C
• InChI: InChI=1S/C17H23N5O/c1-12(2)22-17(23)15-11-14(6-8-19-15)18-9-10-21-16-13(3)5-4-7-20-16/h4-8,11-12H,9-10H2,1-3H3,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: BIMJKBFUKGRQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)pyridine-2-carboxamide
• 别名: N-isopropyl-4-({2-[(3-methyl-2-pyridinyl)amino]ethyl}amino)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.712435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29402152
• LogD (pH = 7.4): 1.4550208
• Log P: 1.6266067
• 摩尔折射率: 94.346 cm^3
• 极化性: 34.213104 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 7