4-amino-2-(morpholin-4-yl)-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase编号: 740063
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(c2n(nc1)cccn2)C1c2c(nc(nc2N)N2CCOCC2)NC(=O)C1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1cnn2c1nccc2)N)N1CCOCC1
• InChI: InChI=1S/C17H18N8O2/c18-14-13-10(11-9-20-25-3-1-2-19-16(11)25)8-12(26)21-15(13)23-17(22-14)24-4-6-27-7-5-24/h1-3,9-10H,4-8H2,(H3,18,21,22,23,26)
• InChIKey: YMEKQHSUYDVFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(morpholin-4-yl)-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC传统名: 4-amino-2-(morpholin-4-yl)-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-5H,6H,8H-pyrido[2,3-d]pyrimidin-7-one
• 别名: 4-amino-2-morpholin-4-yl-5-pyrazolo[1,5-a]pyrimidin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 11.732765
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.044911753
• LogD (pH = 7.4): 0.6016624
• Log P: 0.6219769
• 摩尔折射率: 111.9859 cm^3
• 极化性: 35.8808 Å^3
• 极化表面积: 123.56 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.19
• 极化表面积: 123.56 Å^2
• 可自由旋转的化学键: 2