2-(dimethylamino)-7-[2-(pyrimidin-2-ylsulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 425079
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CSc1ncccn1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CSc1ncccn1
• InChI: InChI=1S/C15H18N6O2S/c1-20(2)14-18-11-8-21(7-4-10(11)13(23)19-14)12(22)9-24-15-16-5-3-6-17-15/h3,5-6H,4,7-9H2,1-2H3,(H,18,19,23)
• InChIKey: BZYNIGCDUVWFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-(pyrimidin-2-ylsulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[2-(pyrimidin-2-ylsulfanyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(pyrimidin-2-ylthio)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5130131
• LogD (pH = 7.4): -0.4961275
• Log P: -0.48632237
• 摩尔折射率: 93.2198 cm^3
• 极化性: 34.52169 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.2
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4