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

• ChemBase编号: 688436
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c12nc(nc(c1C(C(N1CCOCC1)(C)C)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)C(N1CCOCC1)(C)C)N)N1CCOCC1
• InChI: InChI=1S/C18H28N6O3/c1-18(2,24-5-9-27-10-6-24)12-11-13(25)20-16-14(12)15(19)21-17(22-16)23-3-7-26-8-4-23/h12H,3-11H2,1-2H3,(H3,19,20,21,22,25)
• InChIKey: HCHPRGGJOAWFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747693
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0000986
• LogD (pH = 7.4): 0.4758523
• Log P: 0.637119
• 摩尔折射率: 105.8853 cm^3
• 极化性: 38.579334 Å^3
• 极化表面积: 105.84 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: 2
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 3