methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 491166
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(Cc1cnc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H24N6O/c1-14-3-4-16-17(9-14)23-18(22-16)13-24(2)12-15-10-20-19(21-11-15)25-5-7-26-8-6-25/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,22,23)
• InChIKey: XPSDIFOLWFVDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.750753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.22869
• LogD (pH = 7.4): 2.1166809
• Log P: 2.1567807
• 摩尔折射率: 102.6054 cm^3
• 极化性: 39.72878 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.72
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5