2-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 456821
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(c(=O)cc(cn1)N(C)C)Cc1nc(nc(n1)N)Nc1cc(ccc1)C
• Canonical SMILES: Nc1nc(Nc2cccc(c2)C)nc(n1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H20N8O/c1-11-5-4-6-12(7-11)20-17-22-14(21-16(18)23-17)10-25-15(26)8-13(9-19-25)24(2)3/h4-9H,10H2,1-3H3,(H3,18,20,21,22,23)
• InChIKey: SEVZJMATZWDFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-5-(dimethylamino)pyridazin-3-one
• 别名: 2-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 12.802415
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.0727975
• LogD (pH = 7.4): 2.0772128
• Log P: 2.077271
• 摩尔折射率: 103.2585 cm^3
• 极化性: 36.30285 Å^3
• 极化表面积: 112.63 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.35
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5