[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 603879
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NCc1cnc(nc1)c1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1[nH]c2c(n1)cc(cc2)C)C(C)C
• InChI: InChI=1S/C24H27N5/c1-15(2)22(24-28-20-9-8-17(4)11-21(20)29-24)25-12-18-13-26-23(27-14-18)19-7-5-6-16(3)10-19/h5-11,13-15,22,25H,12H2,1-4H3,(H,28,29)
• InChIKey: GVKWRNPLLHEUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• Acid pKa: 11.670006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.652095
• LogD (pH = 7.4): 5.23798
• Log P: 5.5390177
• 摩尔折射率: 127.8034 cm^3
• 极化性: 47.090622 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -4.39
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6