5-(5-aminopentyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 707356
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(c3c(s1)nc(cc3C)C)ncn(c2=O)CCCCCN
• Canonical SMILES: NCCCCCn1cnc2c(c1=O)sc1c2c(C)cc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-10-8-11(2)19-15-12(10)13-14(22-15)16(21)20(9-18-13)7-5-3-4-6-17/h8-9H,3-7,17H2,1-2H3
• InChIKey: IRSIJEMRXWZATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-aminopentyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-(5-aminopentyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 3-(5-aminopentyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.04772
• LogD (pH = 7.4): -0.6278276
• Log P: 1.9763706
• 摩尔折射率: 90.4095 cm^3
• 极化性: 33.877125 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.85
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5