3-methyl-1-[(3-methylphenyl)methyl]-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazin-2-one

• ChemBase编号: 752324
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)24-21-22-11-18(12-23-21)20(28)26-9-8-25(19(27)16(26)4)13-17-7-5-6-15(3)10-17/h5-7,10-12,14,16H,8-9,13H2,1-4H3,(H,22,23,24)
• InChIKey: BZULHOFUITVARP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperazin-2-one
• IUPAC传统名: 4-[2-(isopropylamino)pyrimidine-5-carbonyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.89
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 110.7802 cm^3
• 极化性: 40.932045 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.859811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0261214
• LogD (pH = 7.4): 2.0262005
• Log P: 2.0262017