N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 704791
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H21N7O2/c1-23(2)17-21-14(20-16(18)22-17)9-19-15(25)13-8-10-7-11(26-4)5-6-12(10)24(13)3/h5-8H,9H2,1-4H3,(H,19,25)(H2,18,20,21,22)
• InChIKey: LPWVUHCBUQVMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3796425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6786541
• LogD (pH = 7.4): 1.7158937
• Log P: 1.71639
• 摩尔折射率: 101.9649 cm^3
• 极化性: 37.37452 Å^3
• 极化表面积: 111.19 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: 2
• Log P: -1.1
• LOG S: -2.16
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 5