N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 521306
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nc(n1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)C(Oc2ccc3c(c2)cccc3)C)nc(n1)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(27-15-9-8-13-6-4-5-7-14(13)10-15)17(26)21-11-16-22-18(20)24-19(23-16)25(2)3/h4-10,12H,11H2,1-3H3,(H,21,26)(H2,20,22,23,24)
• InChIKey: LFPSMTDKHDLQPM-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}-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.408381
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9281223
• LogD (pH = 7.4): 2.9654355
• Log P: 2.9659367
• 摩尔折射率: 105.8767 cm^3
• 极化性: 39.94978 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6