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

• ChemBase编号: 605774
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c12c(ncn(c1=O)CCN1CC(CC(C1)C)C)sc1c2CCCC1
• Canonical SMILES: CC1CN(CCn2cnc3c(c2=O)c2CCCCc2s3)CC(C1)C
• InChI: InChI=1S/C19H27N3OS/c1-13-9-14(2)11-21(10-13)7-8-22-12-20-18-17(19(22)23)15-5-3-4-6-16(15)24-18/h12-14H,3-11H2,1-2H3
• InChIKey: BBWQQMFMMWCJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethylpiperidin-1-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-(3,5-dimethylpiperidin-1-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-(3,5-dimethylpiperidin-1-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): 1.1930834
• LogD (pH = 7.4): 2.9426675
• Log P: 4.0785055
• 摩尔折射率: 100.5864 cm^3
• 极化性: 37.506824 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: 4.15
• LOG S: -5.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3