2-{1-methyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 497131
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-22-8-9-23(13-16(22)7-10-24)17(25)14-11-19-18(20-12-14)21-15-5-3-2-4-6-15/h2-6,11-12,16,24H,7-10,13H2,1H3,(H,19,20,21)
• InChIKey: WVIIXWINMICAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[2-(phenylamino)pyrimidine-5-carbonyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2-anilino-5-pyrimidinyl)carbonyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 12.810216
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60656756
• LogD (pH = 7.4): 0.63907486
• Log P: 0.74318403
• 摩尔折射率: 96.9043 cm^3
• 极化性: 36.42257 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.61
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5