4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}-2-propylpyrimidine

• ChemBase编号: 634512
• 分子式: C22H37N5
• 平均质量: 371.56268
• 单一同位素质量: 371.30489621
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CC(N3C(C)CCCC3)C2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C22H37N5/c1-4-7-21-23-17(2)14-22(24-21)25-12-9-19(10-13-25)26-15-20(16-26)27-11-6-5-8-18(27)3/h14,18-20H,4-13,15-16H2,1-3H3
• InChIKey: IIOJXNDDWDDBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}-2-propylpyrimidine
• IUPAC传统名: 4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}-2-propylpyrimidine
• 别名: 4-methyl-6-{4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]piperidin-1-yl}-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7167224
• LogD (pH = 7.4): 2.1461442
• Log P: 3.7814615
• 摩尔折射率: 113.6404 cm^3
• 极化性: 43.54472 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.39
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5