N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 525946
• 分子式: C14H17ClN6O
• 平均质量: 320.77738
• 单一同位素质量: 320.11523687
• SMILES: N1(c2nnc(cc2)Cl)CCC(Nc2ncnc(c2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C14H17ClN6O/c1-22-14-8-12(16-9-17-14)18-10-4-6-21(7-5-10)13-3-2-11(15)19-20-13/h2-3,8-10H,4-7H2,1H3,(H,16,17,18)
• InChIKey: ADRMOPRZDCIDLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6036451
• LogD (pH = 7.4): 1.6916723
• Log P: 1.6929207
• 摩尔折射率: 89.8419 cm^3
• 极化性: 31.628761 Å^3
• 极化表面积: 76.06 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 4