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

• ChemBase编号: 313629
• 分子式: C12H21N7O2
• 平均质量: 295.34084
• 单一同位素质量: 295.17567295
• SMILES: c1(nc(nc(n1)CNC(=O)CC1NCCOC1)N)N(C)C
• Canonical SMILES: O=C(CC1NCCOC1)NCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C12H21N7O2/c1-19(2)12-17-9(16-11(13)18-12)6-15-10(20)5-8-7-21-4-3-14-8/h8,14H,3-7H2,1-2H3,(H,15,20)(H2,13,16,17,18)
• InChIKey: BDFSNIGNKOXXPZ-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-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.923723
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.9453611
• LogD (pH = 7.4): -1.1793
• Log P: -0.60626155
• 摩尔折射率: 80.5489 cm^3
• 极化性: 29.28682 Å^3
• 极化表面积: 118.29 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: 6
• 质子供体: 3
• Log P: -3.99
• LOG S: 0.53
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 5