7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 315887
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)Cc1csc(n1)C
• InChI: InChI=1S/C18H17N5O2S/c1-11-20-13(10-26-11)8-16(24)23-7-4-14-15(9-23)21-17(22-18(14)25)12-2-5-19-6-3-12/h2-3,5-6,10H,4,7-9H2,1H3,(H,21,22,25)
• InChIKey: UYNKJDQURICUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13600254
• LogD (pH = 7.4): 0.13255174
• Log P: 0.14228694
• 摩尔折射率: 97.8486 cm^3
• 极化性: 36.621155 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.32
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3