(1-methyl-5-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase ID: 444764
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(ncn1)CNCC3)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C15H20N6O/c1-20-14-3-5-21(7-11(14)13(8-22)19-20)15-10-2-4-16-6-12(10)17-9-18-15/h9,16,22H,2-8H2,1H3
• InChIKey: ZRGKKAPSUDJIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-5-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC Traditional name: (1-methyl-5-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• Synonyms: [1-methyl-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012319
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6515088
• LogD (pH = 7.4): -0.9362738
• Log P: -0.37041047
• Molar Refractivity: 96.607 cm^3
• Polarizability: 31.27194 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.96
• LOG S: -0.02
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 2