2-(dimethylamino)-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 744660
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H18N4O4S/c1-19(2)16-17-10-7-20(4-3-9(10)14(21)18-16)15(22)13-12-11(8-25-13)23-5-6-24-12/h8H,3-7H2,1-2H3,(H,17,18,21)
• InChIKey: ZJFSEMFUKVBEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.025327392
• LogD (pH = 7.4): 0.03740302
• Log P: 0.0471322
• 摩尔折射率: 92.7219 cm^3
• 极化性: 34.240105 Å^3
• 极化表面积: 83.47 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: 1
• Log P: 1.29
• LOG S: -2.94
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 2