N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 475380
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-25-12-13-5-4-7-15(13)22-18-14-8-10-20-11-17(14)23-19(24-18)16-6-2-3-9-21-16/h2-3,6,9,13,15,20H,4-5,7-8,10-12H2,1H3,(H,22,23,24)/t13-,15-/m1/s1
• InChIKey: QYMHZLNKGBDHMX-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.419344
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.21319443
• LogD (pH = 7.4): 1.5415884
• Log P: 2.3182006
• Molar Refractivity: 109.6131 cm^3
• Polarizability: 38.157707 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -1.19
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5