N-(1-methoxypropan-2-yl)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 458138
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(COC)C
• Canonical SMILES: COCC(Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C16H21N5O/c1-11(10-22-2)19-16-13-5-7-18-9-14(13)20-15(21-16)12-4-3-6-17-8-12/h3-4,6,8,11,18H,5,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: ZCKTYGRHFWEHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.514147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2021979
• LogD (pH = 7.4): 0.5612585
• Log P: 1.3537345
• Molar Refractivity: 97.9815 cm^3
• Polarizability: 33.353367 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -0.16
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5