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

• ChemBase编号: 609494
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(nc(cc1NCC(=O)NC1CC1)N)SCc1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CNc1cc(N)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C17H21N5OS/c1-11-4-2-3-5-12(11)10-24-17-21-14(18)8-15(22-17)19-9-16(23)20-13-6-7-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,20,23)(H3,18,19,21,22)
• InChIKey: PQIXYHJVJUFLSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.59891
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97490555
• LogD (pH = 7.4): 2.315483
• Log P: 2.6839037
• 摩尔折射率: 100.6661 cm^3
• 极化性: 36.777424 Å^3
• 极化表面积: 92.93 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: 1.91
• LOG S: -3.33
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7