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

• ChemBase ID: 490318
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCc1n[nH]c(c1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1n[nH]c(c1)C)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-12-9-15(25-24-12)10-21-19-16-5-8-26(13(2)27)11-17(16)22-18(23-19)14-3-6-20-7-4-14/h3-4,6-7,9H,5,8,10-11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: COKOOLHOEMSCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4832535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1035348
• LogD (pH = 7.4): 1.1315863
• Log P: 1.131955
• Molar Refractivity: 115.0126 cm^3
• Polarizability: 38.74455 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -3.09
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4