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

• ChemBase ID: 673624
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cocc1)CC2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(C)nc2c1CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16-4-8-21(18(24)13-5-9-25-11-13)7-3-15(16)17(20-12)22-6-2-14(23)10-22/h5,9,11,14,23H,2-4,6-8,10H2,1H3/t14-/m0/s1
• InChIKey: VMWMMBYHYYHCSJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85056794
• LogD (pH = 7.4): 1.1818238
• Log P: 1.1882312
• Molar Refractivity: 94.4323 cm^3
• Polarizability: 34.68189 Å^3
• Polar Surface Area: 82.7 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: -0.39
• LOG S: -2.67
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2