4-(3-methylbutyl)-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 575447
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c12c(ncn(c2=O)CCC(C)C)sc2c1CCC(C2)N1CCOCC1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCOCC1)C
• InChI: InChI=1S/C19H27N3O2S/c1-13(2)5-6-22-12-20-18-17(19(22)23)15-4-3-14(11-16(15)25-18)21-7-9-24-10-8-21/h12-14H,3-11H2,1-2H3
• InChIKey: LYSDPIFEJTUPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbutyl)-11-(morpholin-4-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-(3-methylbutyl)-11-(morpholin-4-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-methylbutyl)-7-(4-morpholinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8188127
• LogD (pH = 7.4): 3.0840755
• Log P: 3.193995
• 摩尔折射率: 102.3315 cm^3
• 极化性: 38.215973 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3