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

• ChemBase编号: 487157
• 分子式: C14H16N6OS2
• 平均质量: 348.44644
• 单一同位素质量: 348.08270116
• SMILES: c12c(ncn(c1=O)CCCc1sc(nn1)N)sc1c2CCNC1
• Canonical SMILES: Nc1nnc(s1)CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H16N6OS2/c15-14-19-18-10(23-14)2-1-5-20-7-17-12-11(13(20)21)8-3-4-16-6-9(8)22-12/h7,16H,1-6H2,(H2,15,19)
• InChIKey: QZCIXGXOKFHJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-amino-1,3,4-thiadiazol-2-yl)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-amino-1,3,4-thiadiazol-2-yl)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-amino-1,3,4-thiadiazol-2-yl)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

• Acid pKa: 14.1801405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0335422
• LogD (pH = 7.4): -0.30710652
• Log P: 0.5792162
• 摩尔折射率: 93.3024 cm^3
• 极化性: 33.194504 Å^3
• 极化表面积: 96.5 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: 2
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4