1-[2-methyl-4-({2-[1-(2-methylpropyl)piperidin-2-yl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 838674
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c12c(nc(nc1NCCC1N(CC(C)C)CCCC1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(CN1CCCCC1CCNc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C21H35N5O/c1-15(2)13-26-11-6-5-7-18(26)8-10-22-21-19-9-12-25(17(4)27)14-20(19)23-16(3)24-21/h15,18H,5-14H2,1-4H3,(H,22,23,24)
• InChIKey: MMLZJXZUCILPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-4-({2-[1-(2-methylpropyl)piperidin-2-yl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-methyl-4-({2-[1-(2-methylpropyl)piperidin-2-yl]ethyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N-[2-(1-isobutylpiperidin-2-yl)ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.350298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4478798
• LogD (pH = 7.4): -0.31751603
• Log P: 2.327606
• Molar Refractivity: 111.8962 cm^3
• Polarizability: 42.175648 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.38
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6