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

• ChemBase ID: 776224
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(NC3c4c(CC3)cccc4)ncn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NC1CCc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C22H21N5O/c28-22(16-5-3-10-23-12-16)27-11-9-18-20(13-27)24-14-25-21(18)26-19-8-7-15-4-1-2-6-17(15)19/h1-6,10,12,14,19H,7-9,11,13H2,(H,24,25,26)
• InChIKey: SRYZOWWGIKJZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.336329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2861826
• LogD (pH = 7.4): 2.3114924
• Log P: 2.311822
• Molar Refractivity: 109.5379 cm^3
• Polarizability: 40.30233 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3