2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 429790
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-9-19(25)24(21-15(14)2)13-20(26)23(4)12-18-10-16-7-5-6-8-17(16)11-22(18)3/h5-9,18H,10-13H2,1-4H3
• InChIKey: BGQLURKGUBCYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.633021
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0206202
• LogD (pH = 7.4): 0.7163341
• Log P: 1.283495
• 摩尔折射率: 103.0029 cm^3
• 极化性: 39.0761 Å^3
• 极化表面积: 56.22 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: 0.66
• LOG S: -2.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4