N-(isoquinolin-5-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 529241
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2nnc(N(Cc3c4c(cncc4)ccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H18N6/c1-24-11-10-21-19(24)17-6-7-18(23-22-17)25(2)13-15-5-3-4-14-12-20-9-8-16(14)15/h3-12H,13H2,1-2H3
• InChIKey: GSRWUMJOOVTPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3787782
• LogD (pH = 7.4): 2.4887633
• Log P: 2.490409
• 摩尔折射率: 109.9935 cm^3
• 极化性: 38.454453 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.45
• LOG S: -3.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4