N-[(2S)-oxolan-2-ylmethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 463132
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NC[C@H]2OCCC2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H21N5O2/c24-18(13-3-1-6-19-9-13)23-7-5-15-16(11-23)21-12-22-17(15)20-10-14-4-2-8-25-14/h1,3,6,9,12,14H,2,4-5,7-8,10-11H2,(H,20,21,22)/t14-/m0/s1
• InChIKey: YGLSTXRPRLMWFC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-oxolan-2-ylmethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2S)-oxolan-2-ylmethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(pyridin-3-ylcarbonyl)-N-[(2S)-tetrahydrofuran-2-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.188446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.43410438
• LogD (pH = 7.4): 0.46135798
• Log P: 0.46171364
• Molar Refractivity: 95.5992 cm^3
• Polarizability: 35.192024 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.69
• LOG S: -2.4
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4