N,N,4-trimethyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 315458
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(N1C(CN(c2c(C)cccc2)CC1)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cnc(nc1C)N(C)C)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-14-8-6-7-9-18(14)24-10-11-25(15(2)13-24)19(26)17-12-21-20(23(4)5)22-16(17)3/h6-9,12,15H,10-11,13H2,1-5H3
• InChIKey: AQOIQQYJAPGOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9247432
• LogD (pH = 7.4): 2.9340446
• Log P: 2.934164
• 摩尔折射率: 106.5688 cm^3
• 极化性: 38.938858 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3