N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 377719
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc(nc(n1)CNC(=O)CC1c2c(CC1)cccc2)N)N(C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H22N6O/c1-23(2)17-21-14(20-16(18)22-17)10-19-15(24)9-12-8-7-11-5-3-4-6-13(11)12/h3-6,12H,7-10H2,1-2H3,(H,19,24)(H2,18,20,21,22)
• InChIKey: LHPWTAMYMHUVKP-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-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.137958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4782693
• LogD (pH = 7.4): 2.5155933
• Log P: 2.5160913
• 摩尔折射率: 96.081 cm^3
• 极化性: 34.661915 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.73
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5