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

• ChemBase编号: 500243
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C23H28N6OS/c1-15(2)27-8-10-28(11-9-27)22(30)18-14-25-29(21(18)17-6-7-17)23-24-13-16(3)20(26-23)19-5-4-12-31-19/h4-5,12-15,17H,6-11H2,1-3H3
• InChIKey: CEFKIZQFNBRNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-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): 1.927244
• LogD (pH = 7.4): 3.4463418
• Log P: 3.6798108
• 摩尔折射率: 124.1577 cm^3
• 极化性: 47.57831 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: 3.83
• LOG S: -4.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4