2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 428338
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C20H24N6OS/c1-3-8-24-9-11-25(12-10-24)19(27)16-14-22-26(15(16)2)20-21-7-6-17(23-20)18-5-4-13-28-18/h4-7,13-14H,3,8-12H2,1-2H3
• InChIKey: HIAARMXHNIYYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{5-methyl-4-[(4-propyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0555536
• LogD (pH = 7.4): 2.5971808
• Log P: 2.8485675
• 摩尔折射率: 112.0283 cm^3
• 极化性: 42.86341 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3