6-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridazin-3-amine

• ChemBase编号: 458497
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(c2c(CNc3nnc(cc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(nn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5/c1-15-8-9-19(24-23-15)22-13-17-7-4-11-21-20(17)25-12-10-16-5-2-3-6-18(16)14-25/h2-9,11H,10,12-14H2,1H3,(H,22,24)
• InChIKey: YWSKCOKAEKHUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridazin-3-amine
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.962074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2532482
• LogD (pH = 7.4): 2.9258947
• Log P: 2.948073
• 摩尔折射率: 103.9832 cm^3
• 极化性: 37.43587 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.58
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4