N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 634937
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)c3nc(nc(c3)C)C)CC2)cc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H28N6O2/c1-15-14-22(26-18(4)25-15)24(32)29-11-9-19(10-12-29)23(31)27-20-5-7-21(8-6-20)30-17(3)13-16(2)28-30/h5-8,13-14,19H,9-12H2,1-4H3,(H,27,31)
• InChIKey: BWJYPDHLZLQYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2897043
• LogD (pH = 7.4): 2.2911057
• Log P: 2.2911236
• 摩尔折射率: 125.2001 cm^3
• 极化性: 46.62253 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -7.09
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4