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

• ChemBase编号: 575552
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)C(N1CCOCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c1-13(23-8-10-27-11-9-23)19(26)24-7-5-14-16(12-24)21-17(22-18(14)25)15-4-2-3-6-20-15/h2-4,6,13H,5,7-12H2,1H3,(H,21,22,25)
• InChIKey: JCSIDSHOISKQJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.692202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80180603
• LogD (pH = 7.4): -0.2658056
• Log P: -0.23214811
• 摩尔折射率: 100.475 cm^3
• 极化性: 38.172466 Å^3
• 极化表面积: 87.13 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3