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

• ChemBase编号: 696996
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CSc1ccncc1
• InChI: InChI=1S/C14H15N5O2S/c15-14-17-11-7-19(6-3-10(11)13(21)18-14)12(20)8-22-9-1-4-16-5-2-9/h1-2,4-5H,3,6-8H2,(H3,15,17,18,21)
• InChIKey: OXBRIYQRKOAVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1144391
• LogD (pH = 7.4): -1.0084748
• Log P: -0.99885595
• 摩尔折射率: 84.3833 cm^3
• 极化性: 31.681986 Å^3
• 极化表面积: 100.68 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.0
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3