N,N-dimethyl-5-(1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine

• ChemBase编号: 366430
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(nc(cs1)Cn1c(c2cnc(nc2)N(C)C)ncc1)N1CCOCC1
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1Cc1csc(n1)N1CCOCC1)C
• InChI: InChI=1S/C17H21N7OS/c1-22(2)16-19-9-13(10-20-16)15-18-3-4-24(15)11-14-12-26-17(21-14)23-5-7-25-8-6-23/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: BNXNEDAJCTYGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-(1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}imidazol-2-yl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{1-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6022571
• LogD (pH = 7.4): 1.9954898
• Log P: 2.0050728
• 摩尔折射率: 112.3252 cm^3
• 极化性: 38.066364 Å^3
• 极化表面积: 72.2 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5