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

• ChemBase编号: 367407
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C26H32N6O3/c1-18-22(25(33)31-14-12-30(13-15-31)19-6-4-5-7-19)17-28-32(18)26-27-11-10-23(29-26)21-16-20(34-2)8-9-24(21)35-3/h8-11,16-17,19H,4-7,12-15H2,1-3H3
• InChIKey: FGVITJIHEPLGEB-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-(2,5-dimethoxyphenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-4-(2,5-dimethoxyphenyl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(2,5-dimethoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0340283
• LogD (pH = 7.4): 2.7440531
• Log P: 3.2314484
• 摩尔折射率: 135.2054 cm^3
• 极化性: 52.190117 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: 3.0
• LOG S: -3.92
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4