4-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 638767
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: c1(c(C(=O)O)cncn1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C11H12N4O2S/c1-7-14-8(5-18-7)4-15(2)10-9(11(16)17)3-12-6-13-10/h3,5-6H,4H2,1-2H3,(H,16,17)
• InChIKey: STYCKDJWGCGKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3023214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41320863
• LogD (pH = 7.4): -1.9351043
• Log P: -0.117002785
• 摩尔折射率: 68.4601 cm^3
• 极化性: 24.930288 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 1.38
• LOG S: -2.81
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4