4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6-methyl-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 472876
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(C2CN(c3nc(nc(c3)C)N3CCCCC3)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H26N6/c1-13-10-17(20-18(19-13)22-7-5-4-6-8-22)23-11-16(12-23)24-15(3)9-14(2)21-24/h9-10,16H,4-8,11-12H2,1-3H3
• InChIKey: WHHYEKYMJQPFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6-methyl-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-6-methyl-2-(piperidin-1-yl)pyrimidine
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2462283
• LogD (pH = 7.4): 2.5551126
• Log P: 2.9695575
• 摩尔折射率: 109.0073 cm^3
• 极化性: 35.69914 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.74
• LOG S: -3.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3