1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 491929
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(CC1OCCC1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(CC1CCCO1)C)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(23)22-8-7-14-15(11-22)18-17(20(2)3)19-16(14)21(4)10-13-6-5-9-24-13/h13H,5-11H2,1-4H3
• InChIKey: LJQRANNMNXGNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N~2~,N~2~,N~4~-trimethyl-N~4~-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7351246
• LogD (pH = 7.4): 1.2348464
• Log P: 1.2473073
• Molar Refractivity: 95.695 cm^3
• Polarizability: 35.216877 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.21
• LOG S: -2.67
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4