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

• ChemBase编号: 364363
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C24H30N6O3/c1-16(2)28-10-12-29(13-11-28)23(31)20-15-26-30(17(20)3)24-25-9-8-21(27-24)19-14-18(32-4)6-7-22(19)33-5/h6-9,14-16H,10-13H2,1-5H3
• InChIKey: NKGMEXHTHFLRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-[4-(4-isopropylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethoxyphenyl)-2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.88690567
• LogD (pH = 7.4): 2.412036
• Log P: 2.6501296
• 摩尔折射率: 127.9596 cm^3
• 极化性: 49.23563 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.04
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3