7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 592445
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1cc(no1)Cl)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H18ClN5O3/c1-20(2)15-17-11-8-21(6-5-10(11)14(23)18-15)13(22)4-3-9-7-12(16)19-24-9/h7H,3-6,8H2,1-2H3,(H,17,18,23)
• InChIKey: LFTSTIHEIVITJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-(dimethylamino)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(3-chloroisoxazol-5-yl)propanoyl]-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.030947031
• LogD (pH = 7.4): -0.011138777
• Log P: -0.0012867324
• 摩尔折射率: 90.8666 cm^3
• 极化性: 33.11201 Å^3
• 极化表面积: 91.04 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: 1
• Log P: 0.27
• LOG S: -3.31
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4