4-cyclobutyl-6-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine

• ChemBase编号: 584791
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H28N4/c1-13-10-17(15-7-5-8-15)20-18(19-13)21-11-16(12-21)22-9-4-3-6-14(22)2/h10,14-16H,3-9,11-12H2,1-2H3
• InChIKey: YCRUZLDIPPATDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclobutyl-6-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine
• 别名: 4-cyclobutyl-6-methyl-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96250165
• LogD (pH = 7.4): 2.736272
• Log P: 3.4974983
• 摩尔折射率: 90.5612 cm^3
• 极化性: 34.64601 Å^3
• 极化表面积: 32.26 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: 4.23
• LOG S: -4.0
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3