7-methoxy-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 537788
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nc(cs1)CNC1Cc2c(ccc(c2)OC)CC1)c1nccnc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H20N4OS/c1-24-17-5-3-13-2-4-15(8-14(13)9-17)22-10-16-12-25-19(23-16)18-11-20-6-7-21-18/h3,5-7,9,11-12,15,22H,2,4,8,10H2,1H3
• InChIKey: ZQZYRZXTKHKWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18524697
• LogD (pH = 7.4): 1.4748272
• Log P: 2.6468225
• 摩尔折射率: 107.8196 cm^3
• 极化性: 38.565323 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.25
• LOG S: -2.68
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5