1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 358990
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)c2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-14-22-17-5-10-20-9-4-16(17)18(23-14)24-11-6-19(25,7-12-24)15-3-2-8-21-13-15/h2-3,8,13,20,25H,4-7,9-12H2,1H3
• InChIKey: SMZPPNLIEUJPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4880252
• LogD (pH = 7.4): -1.1986427
• Log P: 0.9278863
• Molar Refractivity: 98.8932 cm^3
• Polarizability: 37.234303 Å^3
• Polar Surface Area: 74.17 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: 0.42
• LOG S: -1.03
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2