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

• ChemBase编号: 535538
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(nc(n1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2oc3c(c2C)ccc(c3)C)nc(n1)N(C)C
• InChI: InChI=1S/C17H20N6O2/c1-9-5-6-11-10(2)14(25-12(11)7-9)15(24)19-8-13-20-16(18)22-17(21-13)23(3)4/h5-7H,8H2,1-4H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: OKYTYXCQWKUJQX-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}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.730409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7947881
• LogD (pH = 7.4): 2.8320713
• Log P: 2.8325682
• 摩尔折射率: 98.442 cm^3
• 极化性: 35.79913 Å^3
• 极化表面积: 110.17 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 4