1-(3-methoxyphenoxy)-3-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propan-2-ol

• ChemBase编号: 438050
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNc1ncnc2c1c1CCNCc1s2)O
• InChI: InChI=1S/C19H22N4O3S/c1-25-13-3-2-4-14(7-13)26-10-12(24)8-21-18-17-15-5-6-20-9-16(15)27-19(17)23-11-22-18/h2-4,7,11-12,20,24H,5-6,8-10H2,1H3,(H,21,22,23)
• InChIKey: VJZWSQZVCXYUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenoxy)-3-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propan-2-ol
• IUPAC传统名: 1-(3-methoxyphenoxy)-3-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}propan-2-ol
• 别名: 1-(3-methoxyphenoxy)-3-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07144
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0672596
• LogD (pH = 7.4): 0.4384278
• Log P: 1.9471781
• 摩尔折射率: 105.8419 cm^3
• 极化性: 40.38087 Å^3
• 极化表面积: 88.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.23
• LOG S: -2.91
• 极化表面积: 88.53 Å^2
• 可自由旋转的化学键: 7