N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 831880
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: n1c(c(C(=O)NCc2nc(sc2)Cc2ccccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O2S/c24-18(15-10-20-17(13-6-7-13)23-19(15)25)21-9-14-11-26-16(22-14)8-12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,21,24)(H,20,23,25)
• InChIKey: JXNMBFLCBHZCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.886936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7629428
• LogD (pH = 7.4): 3.763209
• Log P: 3.7633514
• 摩尔折射率: 99.4768 cm^3
• 极化性: 37.297592 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: 2.47
• LOG S: -3.98
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6