4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 571358
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(nc(cc1C)C)CC(Nc1cc(C(=O)NC(C)C)ncc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1ccnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)19-17(23)16-9-15(6-7-18-16)20-13(4)10-22-14(5)8-12(3)21-22/h6-9,11,13H,10H2,1-5H3,(H,18,20)(H,19,23)
• InChIKey: SNSKCCDHXVMPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.709466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3606255
• LogD (pH = 7.4): 1.4379073
• Log P: 1.4389887
• 摩尔折射率: 104.0178 cm^3
• 极化性: 34.302475 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.58
• LOG S: -3.7
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6