1-methyl-9-{thieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 426670
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2c(ncn1)scc2)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H19N5OS/c1-19-8-5-16-14(21)15(19)3-6-20(7-4-15)12-11-2-9-22-13(11)18-10-17-12/h2,9-10H,3-8H2,1H3,(H,16,21)
• InChIKey: HTZFXAHKLPYAPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{thieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{thieno[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-thieno[2,3-d]pyrimidin-4-yl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.768945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44857267
• LogD (pH = 7.4): 0.8547767
• Log P: 0.9738688
• 摩尔折射率: 87.0825 cm^3
• 极化性: 33.062057 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.93
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1