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

• ChemBase编号: 718251
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C1(OCCC1)C)CC2
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H20N4O3/c1-18(6-3-9-25-18)17(24)22-8-5-13-14(11-22)20-15(21-16(13)23)12-4-2-7-19-10-12/h2,4,7,10H,3,5-6,8-9,11H2,1H3,(H,20,21,23)
• InChIKey: KMCMOAHAQUMZAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014787594
• LogD (pH = 7.4): 0.005965294
• Log P: 0.016637377
• 摩尔折射率: 92.3026 cm^3
• 极化性: 34.80517 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.22
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2