N-{3-hydroxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}acetamide

• ChemBase编号: 686567
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(NC(=O)C)CO)CC2
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)NC(=O)C
• InChI: InChI=1S/C16H23N5O4/c1-11(23)19-14(9-22)16(24)21-3-2-12-13(8-21)17-10-18-15(12)20-4-6-25-7-5-20/h10,14,22H,2-9H2,1H3,(H,19,23)
• InChIKey: HNMREWCWTFOELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{3-hydroxy-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}acetamide
• 别名: N-[1-(hydroxymethyl)-2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.724824
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.776873
• LogD (pH = 7.4): -1.7602754
• Log P: -1.7600411
• 摩尔折射率: 90.9813 cm^3
• 极化性: 34.163322 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.71
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4