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

• ChemBase编号: 697121
• 分子式: C23H28N6O2S
• 平均质量: 452.57242
• 单一同位素质量: 452.19944517
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C23H28N6O2S/c1-16-14-24-23(26-20(16)19-4-3-13-32-19)29-21(17-5-6-17)18(15-25-29)22(30)28-9-7-27(8-10-28)11-12-31-2/h3-4,13-15,17H,5-12H2,1-2H3
• InChIKey: KDTZXHRFFUEMRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7013606
• LogD (pH = 7.4): 2.7915308
• Log P: 2.8594522
• 摩尔折射率: 126.0338 cm^3
• 极化性: 48.278946 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.96
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6