N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methylpyridazin-3-amine

• ChemBase编号: 497516
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4/c1-14-8-9-19(22-21-14)20-17-7-4-10-23(13-17)18-11-15-5-2-3-6-16(15)12-18/h2-3,5-6,8-9,17-18H,4,7,10-13H2,1H3,(H,20,22)
• InChIKey: ZYVKTHRAPUCSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methylpyridazin-3-amine
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 18.222734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70572937
• LogD (pH = 7.4): 0.8124854
• Log P: 2.5714083
• 摩尔折射率: 96.4409 cm^3
• 极化性: 35.69999 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.87
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3