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

• ChemBase编号: 487623
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C22H26N6OS/c1-3-26-8-10-27(11-9-26)21(29)17-14-24-28(20(17)16-6-7-16)22-23-13-15(2)19(25-22)18-5-4-12-30-18/h4-5,12-14,16H,3,6-11H2,1-2H3
• InChIKey: KEFGCFMDPVCFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-ethyl-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): 1.7750723
• LogD (pH = 7.4): 3.1238863
• Log P: 3.2632358
• 摩尔折射率: 119.7389 cm^3
• 极化性: 45.7376 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: 3.52
• LOG S: -4.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4