N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-(2-methoxyphenyl)pyridazin-3-amine

• ChemBase编号: 590592
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)C2CC2)CC(CNc2nnc(c3c(OC)cccc3)cc2)CCC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-7-3-2-6-17(19)18-10-11-20(24-23-18)22-13-15-5-4-12-25(14-15)21(26)16-8-9-16/h2-3,6-7,10-11,15-16H,4-5,8-9,12-14H2,1H3,(H,22,24)
• InChIKey: RKJYYRUKPOTGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-(2-methoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-(2-methoxyphenyl)pyridazin-3-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-6-(2-methoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.975887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.249496
• LogD (pH = 7.4): 2.2540395
• Log P: 2.2540977
• 摩尔折射率: 107.3398 cm^3
• 极化性: 41.321 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6