7-{2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 637867
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-12(2)18-22-14-5-3-4-6-16(14)24(18)10-17(25)23-8-7-13-15(9-23)20-11-21-19(13)26/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,26)
• InChIKey: ALWLFMHIZJDUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(2-isopropyl-1,3-benzodiazol-1-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(2-isopropyl-1H-benzimidazol-1-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.526245
• LogD (pH = 7.4): 0.99019575
• Log P: 1.0061345
• Molar Refractivity: 97.7937 cm^3
• Polarizability: 38.10573 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.39
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3