N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 350761
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H24N6/c1-3-22-11-18-9-14(22)10-19-16-8-15(20-12(2)21-16)13-4-6-17-7-5-13/h8-9,11,13,17H,3-7,10H2,1-2H3,(H,19,20,21)
• InChIKey: VFSPKZWOZBTDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.295538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0765445
• LogD (pH = 7.4): -1.5789444
• Log P: 0.9557179
• 摩尔折射率: 89.9673 cm^3
• 极化性: 33.214455 Å^3
• 极化表面积: 67.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -0.92
• 极化表面积: 67.66 Å^2