N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 552606
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2nnc(NCC3Cc4c(OC3)cc(cc4)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-24-8-7-20-19(24)16-5-6-18(23-22-16)21-11-13-9-14-3-4-15(25-2)10-17(14)26-12-13/h3-8,10,13H,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: ZZQUSMAIPXJTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Log P: 1.9896542
• 摩尔折射率: 111.788 cm^3
• 极化性: 37.883083 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.524767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9874415
• LogD (pH = 7.4): 1.9896263

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1