7-cyclopropanecarbonyl-N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 428847
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCCCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCCc1ccccn1)C1CC1
• InChI: InChI=1S/C20H25N5O/c26-20(15-7-8-15)25-12-9-17-18(13-25)23-14-24-19(17)22-11-4-2-6-16-5-1-3-10-21-16/h1,3,5,10,14-15H,2,4,6-9,11-13H2,(H,22,23,24)
• InChIKey: IVTLTMIRJMDPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropanecarbonyl-N-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-cyclopropanecarbonyl-N-[4-(pyridin-2-yl)butyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(cyclopropylcarbonyl)-N-(4-pyridin-2-ylbutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.570173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.388415
• LogD (pH = 7.4): 1.7381077
• Log P: 1.7449341
• Molar Refractivity: 102.219 cm^3
• Polarizability: 38.297417 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.05
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 7