2-amino-7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 657226
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CSc1nc3c([nH]1)ccc(c3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H18N6O2S/c1-9-2-3-11-12(6-9)21-17(20-11)26-8-14(24)23-5-4-10-13(7-23)19-16(18)22-15(10)25/h2-3,6H,4-5,7-8H2,1H3,(H,20,21)(H3,18,19,22,25)
• InChIKey: LJSFRWBKXQUHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-{2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 摩尔折射率: 99.9652 cm^3
• 极化性: 38.64109 Å^3
• 极化表面积: 116.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.069718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.63755983
• LogD (pH = 7.4): 0.6937164
• Log P: 0.70274603

Provided by Chembridge

• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.92