N2,N2-dimethyl-N4-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 711629
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: CN(c1nc(NC(c2ccccc2)Cn2cccn2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H25N7/c1-26(2)20-24-17-13-21-11-9-16(17)19(25-20)23-18(14-27-12-6-10-22-27)15-7-4-3-5-8-15/h3-8,10,12,18,21H,9,11,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: NKZPWQQICQSGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-[1-phenyl-2-(pyrazol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.308302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.267885
• LogD (pH = 7.4): 1.9923079
• Log P: 2.5973313
• Molar Refractivity: 120.9148 cm^3
• Polarizability: 40.333702 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.15
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6