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

• ChemBase编号: 432126
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1(c(ncc1)CNc1nc(cc(n1)C)C1CCC1)C(C)C
• Canonical SMILES: Cc1nc(NCc2nccn2C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H23N5/c1-11(2)21-8-7-17-15(21)10-18-16-19-12(3)9-14(20-16)13-5-4-6-13/h7-9,11,13H,4-6,10H2,1-3H3,(H,18,19,20)
• InChIKey: IRWGWEXTXYEOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(1-isopropylimidazol-2-yl)methyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.707581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.766466
• LogD (pH = 7.4): 2.3476875
• Log P: 2.3646333
• 摩尔折射率: 85.0038 cm^3
• 极化性: 31.6905 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: 2.74
• LOG S: -3.62
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5