3-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 620336
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: n1c(scc1CCC(=O)N(Cc1ncccc1)Cc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1csc(n1)N)Cc1ccccn1
• InChI: InChI=1S/C19H19FN4OS/c20-15-6-4-14(5-7-15)11-24(12-16-3-1-2-10-22-16)18(25)9-8-17-13-26-19(21)23-17/h1-7,10,13H,8-9,11-12H2,(H2,21,23)
• InChIKey: IKMWEWQUXVVDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(2-amino-1,3-thiazol-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4606612
• LogD (pH = 7.4): 2.5383964
• Log P: 2.5394528
• 摩尔折射率: 99.303 cm^3
• 极化性: 37.619617 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.05
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7