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

• ChemBase ID: 692007
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C19H25N5O/c1-24(13-15-6-2-3-10-25-15)19-16-7-9-21-12-17(16)22-18(23-19)14-5-4-8-20-11-14/h4-5,8,11,15,21H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: AJLDGZJAXLWELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.107165016
• LogD (pH = 7.4): 1.656215
• Log P: 2.4450545
• Molar Refractivity: 109.6097 cm^3
• Polarizability: 38.150726 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -1.47
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4