2-(dimethylamino)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 628176
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C(c2ccc(cc2)C)N(C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N1CCN(CC1)c1ncnc(c1C)C)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-15-6-8-18(9-7-15)19(24(4)5)21(27)26-12-10-25(11-13-26)20-16(2)17(3)22-14-23-20/h6-9,14,19H,10-13H2,1-5H3
• InChIKey: YRMOXXORWVUNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: 2-[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44049254
• LogD (pH = 7.4): 2.492503
• Log P: 2.8123915
• 摩尔折射率: 110.2465 cm^3
• 极化性: 41.296112 Å^3
• 极化表面积: 52.57 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: 2.6
• LOG S: -4.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4