2-amino-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 855357
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: c1(c(nc(s1)N)C)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C15H23N5O3S/c1-10-12(24-14(16)17-10)13(21)18-11-2-4-19(5-3-11)15(22)20-6-8-23-9-7-20/h11H,2-9H2,1H3,(H2,16,17)(H,18,21)
• InChIKey: MQZOKGOWPVDFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0279564
• LogD (pH = 7.4): -1.0255358
• Log P: -1.0255048
• 摩尔折射率: 91.0577 cm^3
• 极化性: 33.997692 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.58
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2