2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 718691
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H26N6O2/c1-27-10-12-28(13-11-27)22(30)19-15-25-29(21(19)16-6-7-16)23-24-9-8-20(26-23)17-4-3-5-18(14-17)31-2/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3
• InChIKey: KSOFTOCPFQKTSK-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]-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2205054
• LogD (pH = 7.4): 2.3768163
• Log P: 2.458187
• 摩尔折射率: 119.5224 cm^3
• 极化性: 45.983177 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.32
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4