2-(dimethylamino)-8-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 607076
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: C1(=NC2(C(=O)N1)CCN(c1c3c(sc(c3C)C)ncn1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C17H22N6OS/c1-10-11(2)25-14-12(10)13(18-9-19-14)23-7-5-17(6-8-23)15(24)20-16(21-17)22(3)4/h9H,5-8H2,1-4H3,(H,20,21,24)
• InChIKey: DQJCBKZPHRSOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0441458
• LogD (pH = 7.4): 2.3727322
• Log P: 2.3789828
• 摩尔折射率: 99.652 cm^3
• 极化性: 36.9309 Å^3
• 极化表面积: 73.72 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: 1.4
• LOG S: -3.01
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 2