methyl 2-(2-{2-[(pyridin-4-ylmethyl)amino]acetamido}-1,3-thiazol-5-yl)acetate

• ChemBase编号: 571087
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(ncc(s1)CC(=O)OC)NC(=O)CNCc1ccncc1
• Canonical SMILES: COC(=O)Cc1cnc(s1)NC(=O)CNCc1ccncc1
• InChI: InChI=1S/C14H16N4O3S/c1-21-13(20)6-11-8-17-14(22-11)18-12(19)9-16-7-10-2-4-15-5-3-10/h2-5,8,16H,6-7,9H2,1H3,(H,17,18,19)
• InChIKey: PDDBYRCLSHKMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{2-[(pyridin-4-ylmethyl)amino]acetamido}-1,3-thiazol-5-yl)acetate
• IUPAC传统名: methyl 2-(2-{2-[(pyridin-4-ylmethyl)amino]acetamido}-1,3-thiazol-5-yl)acetate
• 别名: methyl [2-({[(pyridin-4-ylmethyl)amino]acetyl}amino)-1,3-thiazol-5-yl]acetate

理论计算性质

JChem

• Acid pKa: 10.606237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7018496
• LogD (pH = 7.4): -0.007060519
• Log P: 0.48533198
• 摩尔折射率: 82.0535 cm^3
• 极化性: 31.423004 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -1.45
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8