N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 849770
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H18N6O2S/c22-13(16-9-12-10-21-3-6-24-15(21)19-12)11-7-17-14(18-8-11)20-1-4-23-5-2-20/h7-8,10H,1-6,9H2,(H,16,22)
• InChIKey: ODYRKTOGBFTPBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44269967
• LogD (pH = 7.4): 0.48423114
• Log P: 0.48478907
• 摩尔折射率: 92.5548 cm^3
• 极化性: 34.114796 Å^3
• 极化表面积: 85.17 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: -0.13
• LOG S: -2.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4