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

• ChemBase ID: 792478
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-2-7-19-14(5-1)17-21-15-11-18-8-6-13(15)16(22-17)20-10-12-4-3-9-23-12/h1-2,5,7,12,18H,3-4,6,8-11H2,(H,20,21,22)
• InChIKey: NOJVYFUGIUXXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.797237
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.76558566
• LogD (pH = 7.4): 0.9892057
• Log P: 1.766137
• Molar Refractivity: 100.4019 cm^3
• Polarizability: 34.472626 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: -0.37
• LOG S: -0.15
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4