3-[2-(2-methoxyethyl)morpholin-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 498646
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H22N4O2S/c1-21-6-3-11-9-20(5-7-22-11)15-14-12-2-4-17-8-13(12)23-16(14)19-10-18-15/h10-11,17H,2-9H2,1H3
• InChIKey: YUBCMWFXMIZYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxyethyl)morpholin-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[2-(2-methoxyethyl)morpholin-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[2-(2-methoxyethyl)morpholin-4-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.432445
• LogD (pH = 7.4): 0.07491742
• Log P: 1.5806513
• 摩尔折射率: 91.7524 cm^3
• 极化性: 34.996956 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.56
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4