4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 318656
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(sc(c2C)C)ncnc1N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H25N5OS/c1-12-13(2)25-17-15(12)16(20-11-21-17)23-9-8-22(3)18(10-23)5-4-14(24)19-7-6-18/h11H,4-10H2,1-3H3,(H,19,24)
• InChIKey: DLDBBWVXWNGDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.34077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64457
• LogD (pH = 7.4): 1.0960104
• Log P: 2.2944868
• 摩尔折射率: 101.6188 cm^3
• 极化性: 38.41049 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: 1.39
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1