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

• ChemBase ID: 398283
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(nc2c(c1NC[C@H]1OCCC1)CCNC2)c1cnccc1
• Canonical SMILES: C1CO[C@@H](C1)CNc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-3-12(9-18-6-1)16-21-15-11-19-7-5-14(15)17(22-16)20-10-13-4-2-8-23-13/h1,3,6,9,13,19H,2,4-5,7-8,10-11H2,(H,20,21,22)/t13-/m0/s1
• InChIKey: NCWHAAWFGQYYAF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.997288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1776166
• LogD (pH = 7.4): 0.5858531
• Log P: 1.3790239
• Molar Refractivity: 100.7739 cm^3
• Polarizability: 34.466034 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -0.15
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4