2-amino-4-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 443251
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCC(c1ccccn1)N1CCOCC1)N
• InChI: InChI=1S/C17H23N5O2S/c1-2-12-15(25-17(18)21-12)16(23)20-11-14(13-5-3-4-6-19-13)22-7-9-24-10-8-22/h3-6,14H,2,7-11H2,1H3,(H2,18,21)(H,20,23)
• InChIKey: SBLGFWQCFGJKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.335557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.084454
• LogD (pH = 7.4): 1.1258444
• Log P: 1.1263974
• 摩尔折射率: 97.1901 cm^3
• 极化性: 36.962822 Å^3
• 极化表面积: 93.37 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: -0.85
• LOG S: -1.12
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6