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

• ChemBase编号: 324393
• 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(C2CCCC2)ccn1)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H25N5/c1-12(2)15(16-18-10-11-22(16)3)21-17-19-9-8-14(20-17)13-6-4-5-7-13/h8-13,15H,4-7H2,1-3H3,(H,19,20,21)
• InChIKey: FGZYFGRKYQYRKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8429346
• LogD (pH = 7.4): 3.3456857
• Log P: 3.3607085
• 摩尔折射率: 89.3354 cm^3
• 极化性: 33.61033 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: 3.19
• LOG S: -4.11
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5