(4aS,8aS)-2-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-decahydroisoquinoline

• ChemBase ID: 708406
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1C[C@@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2N1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C22H27N5O/c28-22(17-6-3-9-23-12-17)27-11-8-19-20(14-27)24-15-25-21(19)26-10-7-16-4-1-2-5-18(16)13-26/h3,6,9,12,15-16,18H,1-2,4-5,7-8,10-11,13-14H2/t16-,18+/m0/s1
• InChIKey: PPJSRIKDSGMEAE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aS)-2-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-octahydro-1H-isoquinoline
• Synonyms: 4-[(4aS*,8aS*)-octahydroisoquinolin-2(1H)-yl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5828955
• LogD (pH = 7.4): 2.6058614
• Log P: 2.60616
• Molar Refractivity: 110.1413 cm^3
• Polarizability: 41.111763 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.42
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2