N-{[1-(dimethylamino)cycloheptyl]methyl}-4-methylpyrimidin-2-amine

• ChemBase编号: 724482
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(nc(ccn1)C)NCC1(N(C)C)CCCCCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1(CCCCCC1)N(C)C
• InChI: InChI=1S/C15H26N4/c1-13-8-11-16-14(18-13)17-12-15(19(2)3)9-6-4-5-7-10-15/h8,11H,4-7,9-10,12H2,1-3H3,(H,16,17,18)
• InChIKey: OWRFLAWOGDXQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-methylpyrimidin-2-amine
• IUPAC传统名: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-methylpyrimidin-2-amine
• 别名: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.158213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91698074
• LogD (pH = 7.4): 0.17610042
• Log P: 2.518922
• 摩尔折射率: 80.9775 cm^3
• 极化性: 30.660603 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: 3.09
• LOG S: -2.75
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4