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

• ChemBase编号: 702400
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N6O3/c1-9-11-6-5-10(25-4)7-12(11)26-14(9)15(24)19-8-13-20-16(18)22-17(21-13)23(2)3/h5-7H,8H2,1-4H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: USTSAXGIJZIJJD-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}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 119.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.18

JChem

• 摩尔折射率: 99.864 cm^3
• 极化性: 36.573593 Å^3
• 极化表面积: 119.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.752781
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.098908
• LogD (pH = 7.4): 2.1361804
• Log P: 2.1366773