N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 387523
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1c2c(CCO1)cccc2
• Canonical SMILES: c1ccc(nc1)c1nc(NCC2OCCc3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H23N5O/c1-2-6-16-15(5-1)9-12-28-20(16)14-25-21-17-8-11-23-13-19(17)26-22(27-21)18-7-3-4-10-24-18/h1-7,10,20,23H,8-9,11-14H2,(H,25,26,27)
• InChIKey: LJIFMUWZOGZZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.508335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6171482
• LogD (pH = 7.4): 2.3719378
• Log P: 3.1487918
• Molar Refractivity: 120.7831 cm^3
• Polarizability: 42.150425 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: 2.45
• LOG S: -3.0
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 4