4-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 462401
• 分子式: C15H22N6S
• 平均质量: 318.44038
• 单一同位素质量: 318.16266573
• SMILES: n1c(N2CCN(Cc3nc(cs3)C(C)C)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C15H22N6S/c1-11(2)12-10-22-14(18-12)9-20-5-7-21(8-6-20)13-3-4-17-15(16)19-13/h3-4,10-11H,5-9H2,1-2H3,(H2,16,17,19)
• InChIKey: WXXCZTOESVGJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32171547
• LogD (pH = 7.4): 2.020665
• Log P: 2.2805412
• 摩尔折射率: 91.1018 cm^3
• 极化性: 33.64238 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.68
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4