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

• ChemBase编号: 709962
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H25N5/c1-17-3-2-4-20(11-17)21-23-12-19(13-24-21)15-25-8-5-18(6-9-25)14-26-10-7-22-16-26/h2-4,7,10-13,16,18H,5-6,8-9,14-15H2,1H3
• InChIKey: NBAPOWRDKIPUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: 5-{[4-(1H-imidazol-1-ylmethyl)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): -0.1613877
• LogD (pH = 7.4): 2.0578513
• Log P: 3.1359553
• 摩尔折射率: 115.9078 cm^3
• 极化性: 40.62004 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5