4-(3-methoxyphenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 502476
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H28N6O2/c1-16(2)27-10-12-28(13-11-27)22(30)20-15-25-29(17(20)3)23-24-9-8-21(26-23)18-6-5-7-19(14-18)31-4/h5-9,14-16H,10-13H2,1-4H3
• InChIKey: SXZFZGMGFQAPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 2-[4-(4-isopropylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-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): 1.0445769
• LogD (pH = 7.4): 2.5697072
• Log P: 2.8078008
• 摩尔折射率: 121.4964 cm^3
• 极化性: 46.71388 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: 2.97
• LOG S: -3.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3