1-(2-methoxyethyl)-4-[({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase ID: 714852
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: N1(C(=O)CC(C1)CNc1c2c(ncn1)CNCC2)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C15H23N5O2/c1-22-5-4-20-9-11(6-14(20)21)7-17-15-12-2-3-16-8-13(12)18-10-19-15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: YPLUTIUNXNGYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4-[({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methoxyethyl)-4-({5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-ylamino}methyl)pyrrolidin-2-one
• Synonyms: 1-(2-methoxyethyl)-4-[(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4059129
• LogD (pH = 7.4): -1.6894531
• Log P: -1.1178004
• Molar Refractivity: 85.5033 cm^3
• Polarizability: 31.851274 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -1.82
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6