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

• ChemBase编号: 397951
• 分子式: C19H18ClN5
• 平均质量: 351.83272
• 单一同位素质量: 351.12507328
• SMILES: N1(c2c(CNc3nnc(Cl)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18ClN5/c20-17-7-8-18(24-23-17)22-12-15-6-3-10-21-19(15)25-11-9-14-4-1-2-5-16(14)13-25/h1-8,10H,9,11-13H2,(H,22,24)
• InChIKey: RQXYMWPZEKAWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9782586
• LogD (pH = 7.4): 3.6191673
• Log P: 3.6409247
• 摩尔折射率: 105.2578 cm^3
• 极化性: 37.599937 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
• Acid pKa: 17.1375

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.23
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4