4-[2-(1-methylpiperidin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 861032
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c12c(ncn(c1=O)CCC1N(C)CCCC1)sc1c2CCCC1
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H25N3OS/c1-20-10-5-4-6-13(20)9-11-21-12-19-17-16(18(21)22)14-7-2-3-8-15(14)23-17/h12-13H,2-11H2,1H3
• InChIKey: VLSILNYXOWSMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-methylpiperidin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(1-methylpiperidin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(1-methylpiperidin-2-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2863304
• LogD (pH = 7.4): 1.897817
• Log P: 3.468287
• 摩尔折射率: 96.1788 cm^3
• 极化性: 35.668045 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.65
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3