N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 621015
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)COc1ccc2n(n1)cnn2)C
• InChI: InChI=1S/C19H22N6O2/c1-23-10-15-6-4-3-5-14(15)9-16(23)11-24(2)19(26)12-27-18-8-7-17-21-20-13-25(17)22-18/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: XZGLFJBIDIOFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.541967
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1230723
• LogD (pH = 7.4): 0.59151983
• Log P: 1.0904733
• 摩尔折射率: 114.0782 cm^3
• 极化性: 38.53605 Å^3
• 极化表面积: 75.86 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5