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

• ChemBase编号: 463594
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2ncccc2)CC(CNc2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C16H21N5/c1-13-7-8-15(20-19-13)18-11-14-5-4-10-21(12-14)16-6-2-3-9-17-16/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,18,20)
• InChIKey: SNIIFTHDXFTNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyridazin-3-amine
• 别名: 6-methyl-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-3-pyridazinamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.743757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8509871
• LogD (pH = 7.4): 1.7266697
• Log P: 1.7712781
• 摩尔折射率: 87.6886 cm^3
• 极化性: 31.602993 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.46
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4