3-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)azepan-2-one

• ChemBase编号: 735224
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12c(sc3c2CCNC3)ncnc1NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H19N5OS/c21-14-10(3-1-2-5-17-14)20-13-12-9-4-6-16-7-11(9)22-15(12)19-8-18-13/h8,10,16H,1-7H2,(H,17,21)(H,18,19,20)
• InChIKey: FHBKLLTXXZWSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)azepan-2-one
• IUPAC传统名: 3-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}azepan-2-one
• 别名: 3-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.797657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9659139
• LogD (pH = 7.4): -0.45981675
• Log P: 1.0481739
• 摩尔折射率: 87.5548 cm^3
• 极化性: 32.979595 Å^3
• 极化表面积: 78.94 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: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.49
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 2