2-(4-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-5-yl)acetic acid

• ChemBase编号: 384648
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(c(CC(=O)O)cncn1)N(Cc1c(ccs1)C)C
• Canonical SMILES: OC(=O)Cc1cncnc1N(Cc1sccc1C)C
• InChI: InChI=1S/C13H15N3O2S/c1-9-3-4-19-11(9)7-16(2)13-10(5-12(17)18)6-14-8-15-13/h3-4,6,8H,5,7H2,1-2H3,(H,17,18)
• InChIKey: BSGNCHSIYDKZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-5-yl)acetic acid
• IUPAC传统名: (4-{methyl[(3-methylthiophen-2-yl)methyl]amino}pyrimidin-5-yl)acetic acid
• 别名: (4-{methyl[(3-methyl-2-thienyl)methyl]amino}pyrimidin-5-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.216341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2821984
• LogD (pH = 7.4): -0.33995163
• Log P: 1.5266391
• 摩尔折射率: 75.3157 cm^3
• 极化性: 27.602882 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.96
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5