2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 850420
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H30N6O2/c1-18-21(24(32)30-15-13-29(14-16-30)19-7-3-4-8-19)17-27-31(18)25-26-12-11-22(28-25)20-9-5-6-10-23(20)33-2/h5-6,9-12,17,19H,3-4,7-8,13-16H2,1-2H3
• InChIKey: JAHRSMUBYZIKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1916996
• LogD (pH = 7.4): 2.9017243
• Log P: 3.3891196
• 摩尔折射率: 128.7422 cm^3
• 极化性: 49.67256 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: 2.95
• LOG S: -4.14
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4