5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 723439
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2cnc(nc2)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N7O/c1-24-6-5-21-17(24)14-25-7-9-26(10-8-25)19(27)16-12-22-18(23-13-16)15-3-2-4-20-11-15/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: STUTZFMIHAIYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40771306
• LogD (pH = 7.4): 0.19229779
• Log P: 0.21237072
• 摩尔折射率: 112.6895 cm^3
• 极化性: 38.93397 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.74
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4