5-(1-benzofuran-2-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 389341
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1nc(c2oc3c(c2)cccc3)cnn1)C
• Canonical SMILES: CN(c1nncc(n1)c1cc2c(o1)cccc2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H19N5O/c1-14-16-8-4-5-9-17(16)24-19(14)13-27(2)22-25-18(12-23-26-22)21-11-15-7-3-6-10-20(15)28-21/h3-12,24H,13H2,1-2H3
• InChIKey: KJCRZGZTOMTKNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2256494
• LogD (pH = 7.4): 4.225653
• Log P: 4.225653
• 摩尔折射率: 111.0608 cm^3
• 极化性: 44.49367 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.01
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4