N-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 641839
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCNCC1C(=O)NC1CC1)C
• InChI: InChI=1S/C15H23N5O2S/c1-3-17-15-18-9(2)12(23-15)14(22)20-7-6-16-8-11(20)13(21)19-10-4-5-10/h10-11,16H,3-8H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: URLRCECIBALPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.638409
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8280097
• LogD (pH = 7.4): -0.4223569
• Log P: -0.25601408
• 摩尔折射率: 89.4449 cm^3
• 极化性: 33.62467 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: -1.48
• LOG S: -1.71
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5