N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 483419
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c12c(ncnc1CN(C(=O)c1cnccc1)CC2)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)C(=O)c1cccnc1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H21N7O/c1-25(7-4-14-9-23-24-10-14)18-16-5-8-26(12-17(16)21-13-22-18)19(27)15-3-2-6-20-11-15/h2-3,6,9-11,13H,4-5,7-8,12H2,1H3,(H,23,24)
• InChIKey: AKOYFZAKZJWQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.512665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9711428
• LogD (pH = 7.4): 0.99539334
• Log P: 0.99570864
• Molar Refractivity: 104.6343 cm^3
• Polarizability: 37.863163 Å^3
• Polar Surface Area: 90.9 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: -0.29
• LOG S: -2.91
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5