4,6-dimethyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 831955
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(nc(cc1C)C)c1ccc(C(=O)N2CCCC2)cc1)C(=O)N
• Canonical SMILES: Cc1cc(C)c(c(n1)c1ccc(cc1)C(=O)N1CCCC1)C(=O)N
• InChI: InChI=1S/C19H21N3O2/c1-12-11-13(2)21-17(16(12)18(20)23)14-5-7-15(8-6-14)19(24)22-9-3-4-10-22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,20,23)
• InChIKey: CAKCFOROZOCPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-[4-(pyrrolidin-1-ylcarbonyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.777621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8701003
• LogD (pH = 7.4): 1.9861646
• Log P: 1.9878708
• 摩尔折射率: 93.7892 cm^3
• 极化性: 36.213696 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.64
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3