3-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazin-2-amine

• ChemBase编号: 581995
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(c(nccn1)OC)N(CCc1c(ncs1)C)C
• Canonical SMILES: COc1nccnc1N(CCc1scnc1C)C
• InChI: InChI=1S/C12H16N4OS/c1-9-10(18-8-15-9)4-7-16(2)11-12(17-3)14-6-5-13-11/h5-6,8H,4,7H2,1-3H3
• InChIKey: XFWSIRSZSTYEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazin-2-amine
• IUPAC传统名: 3-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazin-2-amine
• 别名: 3-methoxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6114053
• LogD (pH = 7.4): 1.6129061
• Log P: 1.6129253
• 摩尔折射率: 72.325 cm^3
• 极化性: 26.807142 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.42
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5