4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 343106
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-5-7-16(8-6-14)12-24-9-10-25(13-18(24)26)19(27)17-11-21-20(23(3)4)22-15(17)2/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: MVTVAFRQGOHIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404137
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4497269
• LogD (pH = 7.4): 1.4506782
• Log P: 1.4506903
• 摩尔折射率: 105.9452 cm^3
• 极化性: 39.017357 Å^3
• 极化表面积: 69.64 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: 1.44
• LOG S: -3.11
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4