(2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 728862
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(ncc(cn1)CN(Cc1nccs1)CCOC)c1cc(ccc1)C
• Canonical SMILES: COCCN(Cc1nccs1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N4OS/c1-15-4-3-5-17(10-15)19-21-11-16(12-22-19)13-23(7-8-24-2)14-18-20-6-9-25-18/h3-6,9-12H,7-8,13-14H2,1-2H3
• InChIKey: HCVYPAJYRLJTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: (2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(1,3-thiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7339747
• LogD (pH = 7.4): 3.1772406
• Log P: 3.1871867
• 摩尔折射率: 111.9088 cm^3
• 极化性: 39.368782 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.73
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8