3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 423535
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1CN(C(=O)N)CCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H25N5O3/c19-18(26)23-6-1-2-12(9-23)17(25)22-7-5-13-14(10-22)20-15(21-16(13)24)8-11-3-4-11/h11-12H,1-10H2,(H2,19,26)(H,20,21,24)
• InChIKey: OMCBULKAZMRXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclopropylmethyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[2-(cyclopropylmethyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99206954
• LogD (pH = 7.4): -0.9981997
• Log P: -0.99198294
• Molar Refractivity: 95.8305 cm^3
• Polarizability: 36.28945 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.62
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 3