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

• ChemBase编号: 836385
• 分子式: C14H21N5O4
• 平均质量: 323.34764
• 单一同位素质量: 323.15935418
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(NC(=O)C)CO)CC2)N(C)C
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)NC(=O)C
• InChI: InChI=1S/C14H21N5O4/c1-8(21)15-11(7-20)13(23)19-5-4-9-10(6-19)16-14(18(2)3)17-12(9)22/h11,20H,4-7H2,1-3H3,(H,15,21)(H,16,17,22)
• InChIKey: VSHJKZRMYBKTOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006055
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8515286
• LogD (pH = 7.4): -2.8264284
• Log P: -2.8164852
• 摩尔折射率: 83.0452 cm^3
• 极化性: 31.0743 Å^3
• 极化表面积: 114.34 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: 5
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.0
• 极化表面积: 118.63 Å^2
• 可自由旋转的化学键: 4