2-[(2,6-dichlorophenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 660208
• Molecular Formular: C14H13Cl2N3O
• Molecular Mass: 310.17852
• Monoisotopic Mass: 309.04356741
• SMILES: c12c(=O)[nH]c(nc1CNCC2)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cc1nc2CNCCc2c(=O)[nH]1)Cl
• InChI: InChI=1S/C14H13Cl2N3O/c15-10-2-1-3-11(16)9(10)6-13-18-12-7-17-5-4-8(12)14(20)19-13/h1-3,17H,4-7H2,(H,18,19,20)
• InChIKey: BIRPWVCAIHTQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(2,6-dichlorobenzyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.810139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6925592
• LogD (pH = 7.4): 1.0102639
• Log P: 1.4161338
• Molar Refractivity: 80.1016 cm^3
• Polarizability: 30.60275 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -4.21
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2