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

• ChemBase编号: 379571
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)C(Oc1cc(c(c(c1)C)Cl)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C18H20ClN3O3/c1-10-6-13(7-11(2)16(10)19)25-12(3)18(24)22-5-4-14-15(8-22)20-9-21-17(14)23/h6-7,9,12H,4-5,8H2,1-3H3,(H,20,21,23)
• InChIKey: CSGRACOTNGBOMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1715348
• LogD (pH = 7.4): 2.167449
• Log P: 2.171594
• 摩尔折射率: 96.1887 cm^3
• 极化性: 36.30675 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3