1-[(3-methylphenyl)methyl]-4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 607797
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(N2CC(=O)N(Cc3cc(ccc3)C)CC2)nc(c2cnccc2)ccn1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O/c1-16-4-2-5-17(12-16)14-25-10-11-26(15-20(25)27)21-23-9-7-19(24-21)18-6-3-8-22-13-18/h2-9,12-13H,10-11,14-15H2,1H3
• InChIKey: DKIGKWRBWOPYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-[4-(3-pyridinyl)-2-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.408714
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8123693
• LogD (pH = 7.4): 2.8364153
• Log P: 2.836731
• 摩尔折射率: 105.0892 cm^3
• 极化性: 40.78832 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4