2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-4-(pyridin-2-yl)pyrimidine

• ChemBase编号: 700720
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(nc(c2ncccc2)ccn1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H21N7/c1-23-9-8-20-17(23)14-24-10-12-25(13-11-24)18-21-7-5-16(22-18)15-4-2-3-6-19-15/h2-9H,10-14H2,1H3
• InChIKey: SLRTTZHPKSBLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9831572
• LogD (pH = 7.4): 1.7557119
• Log P: 1.7877841
• 摩尔折射率: 97.1734 cm^3
• 极化性: 37.917244 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.58
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4