3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propanamide

• ChemBase编号: 399783
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(nc(cc1NCCC(=O)N)N)SCc1ccc(cc1)C
• Canonical SMILES: NC(=O)CCNc1nc(SCc2ccc(cc2)C)nc(c1)N
• InChI: InChI=1S/C15H19N5OS/c1-10-2-4-11(5-3-10)9-22-15-19-12(16)8-14(20-15)18-7-6-13(17)21/h2-5,8H,6-7,9H2,1H3,(H2,17,21)(H3,16,18,19,20)
• InChIKey: VYFZUIUIARSQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propanamide
• IUPAC传统名: 3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]propanamide
• 别名: N~3~-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.460249
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.488118
• LogD (pH = 7.4): 1.8168439
• Log P: 2.2316759
• 摩尔折射率: 93.2576 cm^3
• 极化性: 33.823833 Å^3
• 极化表面积: 106.92 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: 3
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 7