N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 587322
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CCOC)CCNC2)N(C)C
• Canonical SMILES: COCCn1cncc1CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C16H25N7O/c1-22(2)16-20-14-10-17-5-4-13(14)15(21-16)19-9-12-8-18-11-23(12)6-7-24-3/h8,11,17H,4-7,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: RNXATJAXNZOWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.297077
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5163622
• LogD (pH = 7.4): -0.35122854
• Log P: 0.286215
• Molar Refractivity: 97.0247 cm^3
• Polarizability: 35.13861 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -1.95
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 7