(3S,4S)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 479453
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: N1(c2c3c(ncn2)CCNCC3)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O/c22-15-10-21(9-14(15)20-7-1-2-8-20)16-12-3-5-17-6-4-13(12)18-11-19-16/h11,14-15,17,22H,1-10H2/t14-,15-/m0/s1
• InChIKey: PQUUONXYDFHXBN-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168191
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.7243705
• LogD (pH = 7.4): -2.879961
• Log P: 0.351308
• Molar Refractivity: 87.423 cm^3
• Polarizability: 33.106106 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: 0.47
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 2