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

• ChemBase ID: 842236
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CCOC)C
• Canonical SMILES: COCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(24)23-9-6-15-16(12-23)20-17(14-4-7-19-8-5-14)21-18(15)22(2)10-11-25-3/h4-5,7-8H,6,9-12H2,1-3H3
• InChIKey: YCNHZVVEXKKUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2848536
• LogD (pH = 7.4): 1.3097383
• Log P: 1.3100642
• Molar Refractivity: 107.3634 cm^3
• Polarizability: 36.796997 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.48
• LOG S: -2.1
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5