5-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 732022
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1c(nc(cc1NCc1oc(C(=O)NC)cc1)N)SCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C19H21N5O2S/c1-12-5-3-4-6-13(12)11-27-19-23-16(20)9-17(24-19)22-10-14-7-8-15(26-14)18(25)21-2/h3-9H,10-11H2,1-2H3,(H,21,25)(H3,20,22,23,24)
• InChIKey: YLEQSERGTPBLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(6-amino-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-[({6-amino-2-[(2-methylbenzyl)thio]pyrimidin-4-yl}amino)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3836609
• LogD (pH = 7.4): 2.7216067
• Log P: 3.1026597
• 摩尔折射率: 111.5075 cm^3
• 极化性: 40.08002 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.54
• LOG S: -4.17
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7