3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 489656
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C23H23N5O2/c1-16-4-3-5-18(12-16)15-27-10-11-28(17(2)22(27)29)23(30)20-13-25-21(26-14-20)19-6-8-24-9-7-19/h3-9,12-14,17H,10-11,15H2,1-2H3
• InChIKey: AXSJGKSGAIOSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.578844
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.19126
• LogD (pH = 7.4): 2.1931756
• Log P: 2.1932
• 摩尔折射率: 124.7272 cm^3
• 极化性: 43.640812 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.9
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4