7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 458233
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1sc(cc1)C1NCCC1)CC2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H18N4O2S/c21-15-10-5-7-20(8-12(10)18-9-19-15)16(22)14-4-3-13(23-14)11-2-1-6-17-11/h3-4,9,11,17H,1-2,5-8H2,(H,18,19,21)
• InChIKey: JXNUQDQYBFXNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7777257
• LogD (pH = 7.4): -1.6072196
• Log P: -0.29335698
• 摩尔折射率: 88.6492 cm^3
• 极化性: 33.173676 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.64
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2