5-methyl-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 335255
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C21H26N6OS/c1-14(2)25-7-9-26(10-8-25)20(28)17-13-23-27(16(17)4)21-22-12-15(3)19(24-21)18-6-5-11-29-18/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: QVGPLURRDKGYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.9643 cm^3
• 极化性: 44.625072 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4928179
• LogD (pH = 7.4): 3.017948
• Log P: 3.2560415

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.03