4-(1-hydroxy-3-methylbutan-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: 345914
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c12c(ncn(c1=O)C(C(C)C)CO)sc1c2CCC(C1)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c1CCC(Cc1s2)C)C(C)C
• InChI: InChI=1S/C16H22N2O2S/c1-9(2)12(7-19)18-8-17-15-14(16(18)20)11-5-4-10(3)6-13(11)21-15/h8-10,12,19H,4-7H2,1-3H3
• InChIKey: QBCQNCNIQUXKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-3-methylbutan-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-hydroxy-3-methylbutan-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-[1-(hydroxymethyl)-2-methylpropyl]-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: 15.070386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3801754
• LogD (pH = 7.4): 3.3805323
• Log P: 3.3805368
• 摩尔折射率: 85.7374 cm^3
• 极化性: 31.829714 Å^3
• 极化表面积: 52.9 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: 1
• Log P: 3.11
• LOG S: -4.09
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3