4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 714468
• 分子式: C15H17N5OS3
• 平均质量: 379.52338
• 单一同位素质量: 379.05952319
• SMILES: c12c(ncn(c1=O)CCCSc1sc(nn1)C)sc1c2CCNC1
• Canonical SMILES: Cc1nnc(s1)SCCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H17N5OS3/c1-9-18-19-15(23-9)22-6-2-5-20-8-17-13-12(14(20)21)10-3-4-16-7-11(10)24-13/h8,16H,2-7H2,1H3
• InChIKey: WIBOLQWCYBFXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0187201
• LogD (pH = 7.4): 0.70769364
• Log P: 1.5940131
• 摩尔折射率: 101.4112 cm^3
• 极化性: 36.86983 Å^3
• 极化表面积: 70.48 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: 0.53
• LOG S: -2.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5