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

• ChemBase编号: 550680
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1c(N2CCC(c3n(ccn3)C(C)C)CC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C16H24N6S/c1-11(2)22-9-6-18-15(22)12-4-7-21(8-5-12)14-10-13(17)19-16(20-14)23-3/h6,9-12H,4-5,7-8H2,1-3H3,(H2,17,19,20)
• InChIKey: KTAXYEIQABUBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: 6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-(methylthio)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41950333
• LogD (pH = 7.4): 2.5730615
• Log P: 3.0961275
• 摩尔折射率: 98.439 cm^3
• 极化性: 35.98402 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: 2.46
• LOG S: -3.73
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4