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

• ChemBase编号: 455897
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1c(N2CCN(C(=O)OC)CC2)cc(nc1SCc1c(C)cccc1)N
• Canonical SMILES: COC(=O)N1CCN(CC1)c1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H23N5O2S/c1-13-5-3-4-6-14(13)12-26-17-20-15(19)11-16(21-17)22-7-9-23(10-8-22)18(24)25-2/h3-6,11H,7-10,12H2,1-2H3,(H2,19,20,21)
• InChIKey: MEKUFPSLLOHLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9855701
• LogD (pH = 7.4): 3.3313217
• Log P: 3.652193
• 摩尔折射率: 106.8311 cm^3
• 极化性: 39.322384 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5