2-(butylsulfanyl)-6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 617293
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c(N2CC(C(=O)c3n(ccn3)C)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H26N6OS/c1-3-4-10-26-18-21-14(19)11-15(22-18)24-8-5-6-13(12-24)16(25)17-20-7-9-23(17)2/h7,9,11,13H,3-6,8,10,12H2,1-2H3,(H2,19,21,22)
• InChIKey: AAJIQJWNOYLEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• 别名: {1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidin-3-yl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.565441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7432528
• LogD (pH = 7.4): 3.0838616
• Log P: 3.5109007
• 摩尔折射率: 108.4797 cm^3
• 极化性: 39.818924 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7