4-cyclobutyl-6-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 612266
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(ccn1)C)C(Nc1nc(cc(n1)C)C1CCC1)C(C)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C17H25N5/c1-11(2)15(16-18-8-9-22(16)4)21-17-19-12(3)10-14(20-17)13-6-5-7-13/h8-11,13,15H,5-7H2,1-4H3,(H,19,20,21)
• InChIKey: MCWGRWCTIIFCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.211328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4709237
• LogD (pH = 7.4): 3.0316684
• Log P: 3.04751
• 摩尔折射率: 89.3259 cm^3
• 极化性: 33.532143 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.02
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5