2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 742711
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(nc(cc1NCC(=O)N1CCNCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(NCC(=O)N2CCNCC2)cc(n1)N
• InChI: InChI=1S/C18H24N6OS/c1-13-2-4-14(5-3-13)12-26-18-22-15(19)10-16(23-18)21-11-17(25)24-8-6-20-7-9-24/h2-5,10,20H,6-9,11-12H2,1H3,(H3,19,21,22,23)
• InChIKey: AICXYFPWVLLBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-1-(piperazin-1-yl)ethanone
• 别名: 2-[(4-methylbenzyl)thio]-N-(2-oxo-2-piperazin-1-ylethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 15.9230585
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0777633
• LogD (pH = 7.4): 0.9768524
• Log P: 1.9060868
• 摩尔折射率: 109.107 cm^3
• 极化性: 40.144974 Å^3
• 极化表面积: 96.17 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: 3
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6