N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 446658
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(nc(n1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2ccc(cc2)CCC(O)(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H26N6O2/c1-18(2,26)10-9-12-5-7-13(8-6-12)15(25)20-11-14-21-16(19)23-17(22-14)24(3)4/h5-8,26H,9-11H2,1-4H3,(H,20,25)(H2,19,21,22,23)
• InChIKey: UTSGCDFDNSNTNM-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}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.710032
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1435344
• LogD (pH = 7.4): 2.1807077
• Log P: 2.1812034
• 摩尔折射率: 104.8699 cm^3
• 极化性: 37.649197 Å^3
• 极化表面积: 117.26 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: 5
• 质子供体: 3
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 7