6-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-amine

• ChemBase编号: 771552
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(csc1C)CN(c1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-18-13(11-23-12)10-21(2)17-9-8-15(19-20-17)14-6-4-5-7-16(14)22-3/h4-9,11H,10H2,1-3H3
• InChIKey: QLPQTGCDVQMXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9377751
• LogD (pH = 7.4): 2.9414647
• Log P: 2.9415119
• 摩尔折射率: 93.4734 cm^3
• 极化性: 35.958115 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5