N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 608128
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3S/c23-15-12-14(22-8-11-26-17(22)20-15)16(24)19-13-18(4-2-1-3-5-18)21-6-9-25-10-7-21/h8,11-12H,1-7,9-10,13H2,(H,19,24)
• InChIKey: MULBGZLDWJYDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.045121476
• LogD (pH = 7.4): 1.0777861
• Log P: 1.1520537
• 摩尔折射率: 102.0349 cm^3
• 极化性: 38.973286 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4