1-(2-methylphenyl)-4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one

• ChemBase编号: 317546
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)NCC2OCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H27N5O2/c1-16-5-2-3-7-19(16)26-9-8-25(15-20(26)27)14-17-11-22-21(23-12-17)24-13-18-6-4-10-28-18/h2-3,5,7,11-12,18H,4,6,8-10,13-15H2,1H3,(H,22,23,24)
• InChIKey: MSRPURFXEXXUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-({2-[(tetrahydro-2-furanylmethyl)amino]-5-pyrimidinyl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.628604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5341893
• LogD (pH = 7.4): 1.6773652
• Log P: 1.6795331
• 摩尔折射率: 110.2095 cm^3
• 极化性: 41.410027 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.91
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6