N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 652111
• 分子式: C16H21ClN6
• 平均质量: 332.83114
• 单一同位素质量: 332.15162238
• SMILES: c1(nc(ncc1CC)C)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCc1cnc(nc1NC1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C16H21ClN6/c1-3-12-10-18-11(2)19-16(12)20-13-6-8-23(9-7-13)15-5-4-14(17)21-22-15/h4-5,10,13H,3,6-9H2,1-2H3,(H,18,19,20)
• InChIKey: NSHPTCZQIGGRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0748887
• LogD (pH = 7.4): 2.77848
• Log P: 2.8027604
• 摩尔折射率: 97.3318 cm^3
• 极化性: 34.43407 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.13
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4