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

• ChemBase编号: 441054
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cnc(c3sccc3)nc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C18H22N6OS/c1-23(2)17-21-16(25)18(22-17)5-7-24(8-6-18)12-13-10-19-15(20-11-13)14-4-3-9-26-14/h3-4,9-11H,5-8,12H2,1-2H3,(H,21,22,25)
• InChIKey: PHQASKAIBLWNBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.356037
• LogD (pH = 7.4): 0.7521248
• Log P: 1.455732
• 摩尔折射率: 112.3634 cm^3
• 极化性: 39.051952 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4