4-{7-[(2S)-2-hydroxypropanoyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 726942
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)[C@@H](O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)[C@@H](O)C
• InChI: InChI=1S/C17H18N4O4/c1-9(22)17(25)21-7-6-12-13(8-21)19-15(20-16(12)24)11-4-2-10(3-5-11)14(18)23/h2-5,9,22H,6-8H2,1H3,(H2,18,23)(H,19,20,24)/t9-/m0/s1
• InChIKey: UFXJMNXJYOMIKS-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2S)-2-hydroxypropanoyl]-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{7-[(2S)-2-hydroxypropanoyl]-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{7-[(2S)-2-hydroxypropanoyl]-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 8.996554
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0400563
• LogD (pH = 7.4): -1.0495386
• Log P: -1.0399318
• 摩尔折射率: 91.281 cm^3
• 极化性: 33.71047 Å^3
• 极化表面积: 125.09 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: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.0
• 极化表面积: 129.38 Å^2
• 可自由旋转的化学键: 3