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

• ChemBase编号: 365916
• 分子式: C13H14N6OS2
• 平均质量: 334.41986
• 单一同位素质量: 334.0670511
• SMILES: c12c(ncn(c1=O)CCc1sc(nn1)N)sc1c2CCNC1
• Canonical SMILES: Nc1nnc(s1)CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C13H14N6OS2/c14-13-18-17-9(22-13)2-4-19-6-16-11-10(12(19)20)7-1-3-15-5-8(7)21-11/h6,15H,1-5H2,(H2,14,18)
• InChIKey: FCSMTIIXNGPRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-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-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.176774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3221288
• LogD (pH = 7.4): -0.59569424
• Log P: 0.29055497
• 摩尔折射率: 88.5474 cm^3
• 极化性: 31.371382 Å^3
• 极化表面积: 96.5 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: 2
• Log P: -0.89
• LOG S: -2.19
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 3