4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 756218
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CN(C(=O)c2c(nc(nc2)N(C)C)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-8-14(2)10-16(9-13)25-7-6-24(12-18(25)26)19(27)17-11-21-20(23(4)5)22-15(17)3/h8-11H,6-7,12H2,1-5H3
• InChIKey: UCTVIQONFHOXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291212
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8966337
• LogD (pH = 7.4): 1.8975848
• Log P: 1.8975971
• 摩尔折射率: 106.1514 cm^3
• 极化性: 38.932053 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3