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

• ChemBase编号: 657893
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: c12c(ncn(c1=O)Cc1c(nns1)C)sc1c2CCNC1
• Canonical SMILES: Cc1nnsc1Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C13H13N5OS2/c1-7-10(21-17-16-7)5-18-6-15-12-11(13(18)19)8-2-3-14-4-9(8)20-12/h6,14H,2-5H2,1H3
• InChIKey: OOOXLIGOVXOZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-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): -1.4090974
• LogD (pH = 7.4): 0.31741077
• Log P: 1.2025529
• 摩尔折射率: 83.6897 cm^3
• 极化性: 30.14699 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.55
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2