2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidine

• ChemBase编号: 704498
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: n1(ncc(c1)c1nc(N2CCN(CC3CCC3)CC2)ncc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1ccnc(n1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C23H28N6/c1-18-5-2-3-8-22(18)29-17-20(15-25-29)21-9-10-24-23(26-21)28-13-11-27(12-14-28)16-19-6-4-7-19/h2-3,5,8-10,15,17,19H,4,6-7,11-14,16H2,1H3
• InChIKey: YFDUVMOKISLGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidine
• IUPAC传统名: 2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidine
• 别名: 2-[4-(cyclobutylmethyl)-1-piperazinyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7681926
• LogD (pH = 7.4): 3.535472
• Log P: 4.5411463
• 摩尔折射率: 117.8571 cm^3
• 极化性: 46.174442 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5