2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-propylpyrimidine

• ChemBase编号: 779982
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(c2nc(ncc2CCC)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCCc1cnc(nc1N1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C17H28N4/c1-4-7-15-10-18-14(3)19-17(15)20-11-16(12-20)21-9-6-5-8-13(21)2/h10,13,16H,4-9,11-12H2,1-3H3
• InChIKey: RHEQCUJJHUTHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-propylpyrimidine
• IUPAC传统名: 2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-propylpyrimidine
• 别名: 2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89589256
• LogD (pH = 7.4): 3.0307808
• Log P: 3.8176467
• 摩尔折射率: 88.6131 cm^3
• 极化性: 33.53372 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4