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

• ChemBase编号: 764461
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(N2CCN(CC(=O)N)CC2)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: NC(=O)CN1CCN(CC1)c1cc(N)nc(n1)SCc1ccc(cc1)C
• InChI: InChI=1S/C18H24N6OS/c1-13-2-4-14(5-3-13)12-26-18-21-15(19)10-17(22-18)24-8-6-23(7-9-24)11-16(20)25/h2-5,10H,6-9,11-12H2,1H3,(H2,20,25)(H2,19,21,22)
• InChIKey: QKTDNTWBPDLXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]acetamide
• IUPAC传统名: 2-[4-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)piperazin-1-yl]acetamide
• 别名: 2-(4-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2191925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.51183563
• LogD (pH = 7.4): 2.2316837
• Log P: 2.4770484
• 摩尔折射率: 108.8431 cm^3
• 极化性: 40.144615 Å^3
• 极化表面积: 101.37 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: 2
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 6