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

• ChemBase ID: 583058
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCCC2COCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCCC1COCC1)C1CC1
• InChI: InChI=1S/C18H26N4O2/c23-18(14-3-4-14)22-8-5-15-16(10-22)20-12-21-17(15)19-7-1-2-13-6-9-24-11-13/h12-14H,1-11H2,(H,19,20,21)
• InChIKey: LNALLCLQWPZOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.57022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0288684
• LogD (pH = 7.4): 1.0524648
• Log P: 1.0527743
• Molar Refractivity: 94.1246 cm^3
• Polarizability: 35.181786 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.38
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6