N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 636841
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(CC(CNc2nc(ccn2)C)CC1)C1CCCCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C16H26N4/c1-13-7-9-17-16(19-13)18-11-14-8-10-20(12-14)15-5-3-2-4-6-15/h7,9,14-15H,2-6,8,10-12H2,1H3,(H,17,18,19)
• InChIKey: LROQWWVHGZZQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-4-methylpyrimidin-2-amine
• IUPAC传统名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-4-methylpyrimidin-2-amine
• 别名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.865894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2729698
• LogD (pH = 7.4): -0.46412966
• Log P: 2.2163353
• 摩尔折射率: 84.0371 cm^3
• 极化性: 31.77171 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.9
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4