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

• ChemBase编号: 469496
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(N2CCC(Cn3c(ncc3)C)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Cn1ccnc1C)N
• InChI: InChI=1S/C16H24N6/c1-3-14-10-19-16(17)20-15(14)21-7-4-13(5-8-21)11-22-9-6-18-12(22)2/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H2,17,19,20)
• InChIKey: SSGZZWVQMHPWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.562777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17483525
• LogD (pH = 7.4): 1.6605994
• Log P: 2.058841
• 摩尔折射率: 90.3842 cm^3
• 极化性: 32.83377 Å^3
• 极化表面积: 72.86 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: 1.63
• LOG S: -4.12
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4