N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 700362
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2nnc(NCC3Cc4c(OC3)cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-23-9-8-19-18(23)15-6-7-17(22-21-15)20-11-13-10-14-4-2-3-5-16(14)24-12-13/h2-9,13H,10-12H2,1H3,(H,20,22)
• InChIKey: ZLGBDSDEASVDAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.524767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1451128
• LogD (pH = 7.4): 2.1472976
• Log P: 2.1473255
• 摩尔折射率: 105.3248 cm^3
• 极化性: 35.364353 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.76
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4