N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 649794
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1c([nH]c2c1cccc2C)CN(c1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N(Cc1nc2c([nH]1)c(C)ccc2)C
• InChI: InChI=1S/C22H24N6O3/c1-13-7-6-8-15-20(13)26-19(24-15)12-28(2)22-25-16(11-23-27-22)14-9-17(29-3)21(31-5)18(10-14)30-4/h6-11H,12H2,1-5H3,(H,24,26)
• InChIKey: VNUKQQYKKIEXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.853745
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.6671724
• LogD (pH = 7.4): 3.0072055
• Log P: 3.0141764
• 摩尔折射率: 119.0053 cm^3
• 极化性: 46.66009 Å^3
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.38
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 4