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

• ChemBase编号: 758590
• 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)C)CN(C(=O)C(N1CCOCC1)c1cnccc1)CC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13-21-16-12-24(6-4-15(16)18(25)22-13)19(26)17(14-3-2-5-20-11-14)23-7-9-27-10-8-23/h2-3,5,11,17H,4,6-10,12H2,1H3,(H,21,22,25)
• InChIKey: WXJZVEUFSPVJSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2652478
• LogD (pH = 7.4): -1.1126808
• Log P: -1.1045077
• 摩尔折射率: 100.0405 cm^3
• 极化性: 38.17602 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: -0.17
• LOG S: -1.76
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3