(3S,4S)-4-(dimethylamino)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 498145
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1C[C@@H]([C@H](C1)N(C)C)O
• InChI: InChI=1S/C17H29N5O2/c1-4-24-11-16-19-13-6-8-18-7-5-12(13)17(20-16)22-9-14(21(2)3)15(23)10-22/h14-15,18,23H,4-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: OAKZIUFDXNXIJU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-[2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169202
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.556481
• LogD (pH = 7.4): -2.5785594
• Log P: 0.6663372
• Molar Refractivity: 95.7084 cm^3
• Polarizability: 36.371304 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.32
• LOG S: 0.47
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 5