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

• ChemBase编号: 770569
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c12c(ncn(c1=O)C(Cc1cnccc1)C)sc1c2CCCC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCCCc1s2)Cc1cccnc1
• InChI: InChI=1S/C18H19N3OS/c1-12(9-13-5-4-8-19-10-13)21-11-20-17-16(18(21)22)14-6-2-3-7-15(14)23-17/h4-5,8,10-12H,2-3,6-7,9H2,1H3
• InChIKey: SFXFBFMDVGGXET-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[7.4.0.0^2,^7]trideca-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[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-methyl-2-pyridin-3-ylethyl)-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): 3.6005068
• LogD (pH = 7.4): 3.6902797
• Log P: 3.6915863
• 摩尔折射率: 93.1116 cm^3
• 极化性: 34.357643 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: 2.79
• LOG S: -2.66
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3