4-[(5-ethyl-1,3,4-thiadiazol-2-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: 690365
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: c12c(ncn(c1=O)Cc1nnc(s1)CC)sc1c2CCNC1
• Canonical SMILES: CCc1nnc(s1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H15N5OS2/c1-2-10-17-18-11(22-10)6-19-7-16-13-12(14(19)20)8-3-4-15-5-9(8)21-13/h7,15H,2-6H2,1H3
• InChIKey: MTEVGASLKOSSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-1,3,4-thiadiazol-2-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-[(5-ethyl-1,3,4-thiadiazol-2-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-[(5-ethyl-1,3,4-thiadiazol-2-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): -1.5895612
• LogD (pH = 7.4): 0.1369685
• Log P: 1.0218188
• 摩尔折射率: 88.7419 cm^3
• 极化性: 31.961075 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 3
• 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: -2.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3