4-{2-[1-(propan-2-yl)piperidin-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: 325332
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c12c(ncn(c1=O)CCC1N(C(C)C)CCCC1)sc1c2CCCC1
• Canonical SMILES: CC(N1CCCCC1CCn1cnc2c(c1=O)c1CCCCc1s2)C
• InChI: InChI=1S/C20H29N3OS/c1-14(2)23-11-6-5-7-15(23)10-12-22-13-21-19-18(20(22)24)16-8-3-4-9-17(16)25-19/h13-15H,3-12H2,1-2H3
• InChIKey: DCTLJPXXBOEFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(propan-2-yl)piperidin-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-isopropylpiperidin-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-isopropylpiperidin-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): 0.86231554
• LogD (pH = 7.4): 2.1670775
• Log P: 4.2416697
• 摩尔折射率: 105.3462 cm^3
• 极化性: 39.346275 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4