[(2-tert-butylpyrimidin-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 688764
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1cnc(nc1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)ccc(c2)F)Cc1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C18H22FN5/c1-18(2,3)17-20-8-12(9-21-17)10-24(4)11-16-22-14-6-5-13(19)7-15(14)23-16/h5-9H,10-11H2,1-4H3,(H,22,23)
• InChIKey: HZUQRFYYNNICJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-tert-butylpyrimidin-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: [(2-tert-butylpyrimidin-5-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(2-tert-butylpyrimidin-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.0802765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8048956
• LogD (pH = 7.4): 3.5976665
• Log P: 3.6279309
• 摩尔折射率: 92.6583 cm^3
• 极化性: 36.432568 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.68
• LOG S: -2.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5