1-[7-(3-methylfuran-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-ol

• ChemBase ID: 340427
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1c(cco1)C)CC2)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-6-10-26-17(13)19(25)22-8-4-15-16(5-9-22)20-12-21-18(15)23-7-2-3-14(24)11-23/h6,10,12,14,24H,2-5,7-9,11H2,1H3
• InChIKey: GRPAMPSXMJVNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4392848
• LogD (pH = 7.4): 1.4816378
• Log P: 1.4822061
• Molar Refractivity: 99.3712 cm^3
• Polarizability: 36.516136 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: 0.53
• LOG S: -2.25
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 2