3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 543436
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(nc(cc1NCCC(=O)N1CCCC1)N)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(NCCC(=O)N2CCCC2)cc(n1)N
• InChI: InChI=1S/C19H25N5OS/c1-14-4-6-15(7-5-14)13-26-19-22-16(20)12-17(23-19)21-9-8-18(25)24-10-2-3-11-24/h4-7,12H,2-3,8-11,13H2,1H3,(H3,20,21,22,23)
• InChIKey: BEKUJNHRCTYGJH-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]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[(4-methylbenzyl)thio]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3412687
• LogD (pH = 7.4): 2.669995
• Log P: 3.0848255
• 摩尔折射率: 110.592 cm^3
• 极化性: 40.457367 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 3.06
• LOG S: -4.52
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7