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

• ChemBase编号: 449199
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: N1(c2c(CNc3nnc(cc3)C(C)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC(c1ccc(nn1)NCc1cccnc1N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H25N5/c1-16(2)20-9-10-21(26-25-20)24-14-18-8-5-12-23-22(18)27-13-11-17-6-3-4-7-19(17)15-27/h3-10,12,16H,11,13-15H2,1-2H3,(H,24,26)
• InChIKey: LTKQJKVVYUQSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-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-isopropylpyridazin-3-amine
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-isopropylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.840324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5090747
• LogD (pH = 7.4): 4.1695814
• Log P: 4.191595
• 摩尔折射率: 113.1846 cm^3
• 极化性: 41.123375 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.54
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5