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

• ChemBase编号: 587387
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c12c(ncn(c1=O)C(CO)C)sc1c2CCC(C1)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c1CCC(Cc1s2)C)C
• InChI: InChI=1S/C14H18N2O2S/c1-8-3-4-10-11(5-8)19-13-12(10)14(18)16(7-15-13)9(2)6-17/h7-9,17H,3-6H2,1-2H3
• InChIKey: VEUUEQIIPBXRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxypropan-2-yl)-11-methyl-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-hydroxypropan-2-yl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-hydroxy-1-methylethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.087147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4927688
• LogD (pH = 7.4): 2.4930382
• Log P: 2.4930415
• 摩尔折射率: 76.7418 cm^3
• 极化性: 28.163927 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.09
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2