4-[1-(pyridin-3-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 697700
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(ncn(c1=O)C(Cc1cnccc1)C)sc1c2CCCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCCc1s2)Cc1cccnc1
• InChI: InChI=1S/C19H21N3OS/c1-13(10-14-6-5-9-20-11-14)22-12-21-18-17(19(22)23)15-7-3-2-4-8-16(15)24-18/h5-6,9,11-13H,2-4,7-8,10H2,1H3
• InChIKey: GWSLZKUJOHWBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-3-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[1-(pyridin-3-yl)propan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-methyl-2-pyridin-3-ylethyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.045096
• LogD (pH = 7.4): 4.1348486
• Log P: 4.136155
• 摩尔折射率: 97.7126 cm^3
• 极化性: 36.19607 Å^3
• 极化表面积: 45.56 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: 3.35
• LOG S: -3.24
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3