N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 347995
• Molecular Formular: C19H23FN4
• Molecular Mass: 326.4111232
• Monoisotopic Mass: 326.19067498
• SMILES: c1(c2c(ncn1)CNCC2)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C[C@@H]1CCC[C@@H]1Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C19H23FN4/c20-15-6-4-13(5-7-15)10-14-2-1-3-17(14)24-19-16-8-9-21-11-18(16)22-12-23-19/h4-7,12,14,17,21H,1-3,8-11H2,(H,22,23,24)/t14-,17-/m0/s1
• InChIKey: DZYHQFXJVXCEHW-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.310394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.950229
• LogD (pH = 7.4): 2.6665275
• Log P: 3.2374296
• Molar Refractivity: 95.0622 cm^3
• Polarizability: 35.404552 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -3.32
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4