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

• ChemBase编号: 665264
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc(n1)CNC(=O)CC12CC3CC(C2)CC(C1)C3)N)N(C)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C18H28N6O/c1-24(2)17-22-14(21-16(19)23-17)10-20-15(25)9-18-6-11-3-12(7-18)5-13(4-11)8-18/h11-13H,3-10H2,1-2H3,(H,20,25)(H2,19,21,22,23)
• InChIKey: VMWUQJDMTYWBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}acetamide
• 别名: 2-(1-adamantyl)-N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.21548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4261289
• LogD (pH = 7.4): 2.4634638
• Log P: 2.4639618
• 摩尔折射率: 99.2643 cm^3
• 极化性: 36.591312 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: 0.53
• LOG S: -2.16
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5