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

• ChemBase编号: 426704
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(c(CC(=O)O)cncn1)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: OC(=O)Cc1cncnc1N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N5O2S/c1-11-18-13(9-23-11)8-19-2-4-20(5-3-19)15-12(6-14(21)22)7-16-10-17-15/h7,9-10H,2-6,8H2,1H3,(H,21,22)
• InChIKey: JNPMWJFEBYUQQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2603793
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5195074
• LogD (pH = 7.4): -2.4517891
• Log P: -1.5575969
• 摩尔折射率: 88.5616 cm^3
• 极化性: 33.072018 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.0
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5