6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase编号: 836591
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: n1c(N2CC(c3n(ccn3)CCN(C)C)CCC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H27N7S/c1-22(2)9-10-23-8-6-19-16(23)13-5-4-7-24(12-13)15-11-14(18)20-17(21-15)25-3/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H2,18,20,21)
• InChIKey: HFKQAKALOOXXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: 6-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.975516
• LogD (pH = 7.4): 0.5203336
• Log P: 2.4972966
• 摩尔折射率: 107.1367 cm^3
• 极化性: 39.351532 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.34
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6