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

• ChemBase编号: 372063
• 分子式: C21H24N6OS
• 平均质量: 408.51986
• 单一同位素质量: 408.17323042
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H24N6OS/c1-14-12-22-21(24-18(14)17-4-3-11-29-17)27-19(15-5-6-15)16(13-23-27)20(28)26-9-7-25(2)8-10-26/h3-4,11-13,15H,5-10H2,1-2H3
• InChIKey: CAZUQUIKAMSPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-5-methyl-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): 1.6687464
• LogD (pH = 7.4): 2.825057
• Log P: 2.9064279
• 摩尔折射率: 114.9903 cm^3
• 极化性: 43.897354 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.03
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4