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

• ChemBase ID: 517202
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(N(CC3OCCCC3)C)ncnc1CN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)C(=O)c1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C20H25N5O2/c1-24(12-16-6-2-3-10-27-16)19-17-7-9-25(13-18(17)22-14-23-19)20(26)15-5-4-8-21-11-15/h4-5,8,11,14,16H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: LNQUWMINYALJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -3.12
• Polar Surface Area: 71.45 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5180112
• LogD (pH = 7.4): 1.5412462
• Log P: 1.541548
• Molar Refractivity: 104.435 cm^3
• Polarizability: 38.86408 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4