2-[(2-amino-6-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 843480
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1c(cc(nc1N)NCCO)N(Cc1c(ccs1)C)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N(Cc1sccc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-9-3-6-20-10(9)8-18(2)12-7-11(15-4-5-19)16-13(14)17-12/h3,6-7,19H,4-5,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: VPOFYKZBTQIHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol
• 别名: 2-[(2-amino-6-{methyl[(3-methyl-2-thienyl)methyl]amino}pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.571113
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.75258076
• LogD (pH = 7.4): 1.9906007
• Log P: 2.1300066
• 摩尔折射率: 85.4541 cm^3
• 极化性: 29.974543 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.47
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6