N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 683643
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c12c(sc(c1C)C(=O)NC1CC3(OCC1)CCOCC3)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H23N3O4S/c1-10-13-15(22)19-11(2)20-17(13)26-14(10)16(23)21-12-3-6-25-18(9-12)4-7-24-8-5-18/h12H,3-9H2,1-2H3,(H,21,23)(H,19,20,22)
• InChIKey: YKESTYNMGANEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.544897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2861188
• LogD (pH = 7.4): 0.2834601
• Log P: 0.2861965
• 摩尔折射率: 99.2966 cm^3
• 极化性: 36.741013 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -4.21
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 2