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

• ChemBase编号: 371847
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c12c(ncn(c1=O)C1CCC1)sc1c2CCN(C1)C
• Canonical SMILES: CN1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCC1
• InChI: InChI=1S/C14H17N3OS/c1-16-6-5-10-11(7-16)19-13-12(10)14(18)17(8-15-13)9-3-2-4-9/h8-9H,2-7H2,1H3
• InChIKey: IYERBDFWGFHOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-cyclobutyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-cyclobutyl-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): 0.21730949
• LogD (pH = 7.4): 1.7065529
• Log P: 1.9187137
• 摩尔折射率: 77.5104 cm^3
• 极化性: 28.398985 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1