2-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 521047
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1nc(C)cc(n1)C)C(C)C
• InChI: InChI=1S/C19H28N6O/c1-6-25-17(12-16(22-25)13(2)3)18(26)23-7-9-24(10-8-23)19-20-14(4)11-15(5)21-19/h11-13H,6-10H2,1-5H3
• InChIKey: AYFOKWIRWDLFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-[4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• 别名: 2-{4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.995513
• LogD (pH = 7.4): 2.1054523
• Log P: 2.1070554
• 摩尔折射率: 114.5941 cm^3
• 极化性: 38.145767 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4