1-{4-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 752085
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N2CCCC2)c2c(nc(n1)C)CN(C(=O)C)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1C[C@@H]([C@H](C1)O)N1CCCC1)C(=O)C
• InChI: InChI=1S/C18H27N5O2/c1-12-19-15-9-22(13(2)24)8-5-14(15)18(20-12)23-10-16(17(25)11-23)21-6-3-4-7-21/h16-17,25H,3-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: XSLJCUCVJMAXFE-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: (3'S*,4'S*)-1'-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5098321
• LogD (pH = 7.4): -0.6554628
• Log P: 0.45144874
• Molar Refractivity: 96.9139 cm^3
• Polarizability: 36.564495 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.24
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2