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

• ChemBase编号: 430997
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: c12c(ncn(c1=O)C(CC)CC)sc1c2CCCCC1
• Canonical SMILES: CCC(n1cnc2c(c1=O)c1CCCCCc1s2)CC
• InChI: InChI=1S/C16H22N2OS/c1-3-11(4-2)18-10-17-15-14(16(18)19)12-8-6-5-7-9-13(12)20-15/h10-11H,3-9H2,1-2H3
• InChIKey: WLHMFPQRUAESCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pentan-3-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-(pentan-3-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-ethylpropyl)-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

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7418323
• LogD (pH = 7.4): 4.742537
• Log P: 4.742546
• 摩尔折射率: 84.2985 cm^3
• 极化性: 31.186363 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.02
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3