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

• ChemBase ID: 331556
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)NC(COC)C
• Canonical SMILES: COCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12(11-25-3)20-18-15-6-9-23(13(2)24)10-16(15)21-17(22-18)14-4-7-19-8-5-14/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,20,21,22)
• InChIKey: CIOJKFUUAQWVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1-methoxypropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1-methoxypropan-2-yl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 7-acetyl-N-(2-methoxy-1-methylethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.791248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0460478
• LogD (pH = 7.4): 1.0743945
• Log P: 1.0747672
• Molar Refractivity: 107.5474 cm^3
• Polarizability: 36.797325 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -2.8
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5