N-(1H-indol-6-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 688607
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCc1cc2[nH]ccc2cc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCc2ccc3c(c2)[nH]cc3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H20N6/c1-2-8-23-17(3-1)21-26-19-13-22-9-7-16(19)20(27-21)25-12-14-4-5-15-6-10-24-18(15)11-14/h1-6,8,10-11,22,24H,7,9,12-13H2,(H,25,26,27)
• InChIKey: YYDRVEQYCMZDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(1H-indol-6-ylmethyl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1H-indol-6-ylmethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7632876
• LogD (pH = 7.4): 2.5180657
• Log P: 3.2944586
• Molar Refractivity: 117.8463 cm^3
• Polarizability: 41.99443 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.26
• LOG S: -1.87
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4