4-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 324371
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: n1c(c(sc1C)CNc1c(C(=O)O)cncn1)C
• Canonical SMILES: Cc1nc(c(s1)CNc1ncncc1C(=O)O)C
• InChI: InChI=1S/C11H12N4O2S/c1-6-9(18-7(2)15-6)4-13-10-8(11(16)17)3-12-5-14-10/h3,5H,4H2,1-2H3,(H,16,17)(H,12,13,14)
• InChIKey: YUDSXHQGOUQYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[(dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4054563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20001216
• LogD (pH = 7.4): -1.694108
• Log P: 0.03278678
• 摩尔折射率: 69.1231 cm^3
• 极化性: 24.853708 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.81
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4