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

• ChemBase编号: 700776
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(c(ncc1)C)CC1CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C22H27N5/c1-17-5-3-7-21(11-17)22-24-12-20(13-25-22)15-26-9-4-6-19(14-26)16-27-10-8-23-18(27)2/h3,5,7-8,10-13,19H,4,6,9,14-16H2,1-2H3
• InChIKey: DZICXMBPGRYONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine
• 别名: 5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}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): -0.27190462
• LogD (pH = 7.4): 2.1464927
• Log P: 3.4191391
• 摩尔折射率: 120.2497 cm^3
• 极化性: 42.385937 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: 2.69
• LOG S: -3.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5