N4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 492592
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2Cn2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N7/c19-18-23-16-11-20-8-6-15(16)17(24-18)21-10-13-4-1-2-5-14(13)12-25-9-3-7-22-25/h1-5,7,9,20H,6,8,10-12H2,(H3,19,21,23,24)
• InChIKey: NCXBDQYVKAQOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(1H-pyrazol-1-ylmethyl)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334793
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8205928
• LogD (pH = 7.4): 0.9073459
• Log P: 1.5233467
• Molar Refractivity: 112.04 cm^3
• Polarizability: 36.6482 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.05
• LOG S: -1.53
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 5