5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 526053
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H25N5/c1-16-4-3-5-19(12-16)20-23-13-17(14-24-20)15-26-9-6-18(7-10-26)21-22-8-11-25(21)2/h3-5,8,11-14,18H,6-7,9-10,15H2,1-2H3
• InChIKey: XBWWKOOSAKSALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: 5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.040465742
• LogD (pH = 7.4): 2.407396
• Log P: 3.3355594
• 摩尔折射率: 115.8057 cm^3
• 极化性: 40.539413 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.82
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4