2-(4-{[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]amino}pyrimidin-5-yl)acetic acid

• ChemBase编号: 864376
• 分子式: C12H13ClN4O2S
• 平均质量: 312.77522
• 单一同位素质量: 312.04477436
• SMILES: s1c(c(nc1CCNc1c(CC(=O)O)cncn1)C)Cl
• Canonical SMILES: OC(=O)Cc1cncnc1NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C12H13ClN4O2S/c1-7-11(13)20-9(17-7)2-3-15-12-8(4-10(18)19)5-14-6-16-12/h5-6H,2-4H2,1H3,(H,18,19)(H,14,15,16)
• InChIKey: HEEVVCMWRSHACE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6037467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4442802
• LogD (pH = 7.4): -1.8710461
• Log P: -0.066306576
• 摩尔折射率: 76.9408 cm^3
• 极化性: 28.703777 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.28
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6