N-cyclopentyl-2-({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide

• ChemBase编号: 826950
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(cs1)CCNC(C(=O)NC1CCCC1)C)c1ncccn1
• Canonical SMILES: O=C(C(NCCc1csc(n1)c1ncccn1)C)NC1CCCC1
• InChI: InChI=1S/C17H23N5OS/c1-12(16(23)21-13-5-2-3-6-13)18-10-7-14-11-24-17(22-14)15-19-8-4-9-20-15/h4,8-9,11-13,18H,2-3,5-7,10H2,1H3,(H,21,23)
• InChIKey: PAHAAGMSXYGJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)propanamide
• 别名: N-cyclopentyl-2-{[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.139334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6418349
• LogD (pH = 7.4): 1.1089816
• Log P: 2.019154
• 摩尔折射率: 114.443 cm^3
• 极化性: 36.299984 Å^3
• 极化表面积: 79.8 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.48
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7