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

• ChemBase编号: 467501
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N7/c1-23-8-7-20-17(23)14-24-9-11-25(12-10-24)18-21-6-4-16(22-18)15-3-2-5-19-13-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: JHNFZDVIQLJQTH-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-3-yl)pyrimidine
• IUPAC传统名: 2-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5727071
• LogD (pH = 7.4): 1.369331
• Log P: 1.4019338
• 摩尔折射率: 97.5454 cm^3
• 极化性: 37.91222 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: 1.71
• LOG S: -1.58
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4