4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine

• ChemBase编号: 342062
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNc1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C18H31N5/c1-14-13-17(16-5-4-6-16)21-18(20-14)19-8-7-15(2)23-11-9-22(3)10-12-23/h13,15-16H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: JVLOJHQFNHSFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.119085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96827734
• LogD (pH = 7.4): 0.8412876
• Log P: 2.0307038
• 摩尔折射率: 97.3987 cm^3
• 极化性: 36.90423 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.32
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6