3-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 394695
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2nnc(cc2)C)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5/c1-13-4-3-7-17-15(13)12-20-8-10-21(11-9-20)16-6-5-14(2)18-19-16/h3-7H,8-12H2,1-2H3
• InChIKey: IJLDINWNFHJSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47142434
• LogD (pH = 7.4): 1.5020276
• Log P: 1.5584885
• 摩尔折射率: 86.1228 cm^3
• 极化性: 31.911634 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: 0.45
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3