(1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)(phenyl)methanol

• ChemBase ID: 499791
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)C(c2ccccc2)O)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c21-20-23-17-7-11-22-10-6-16(17)19(24-20)25-12-8-15(9-13-25)18(26)14-4-2-1-3-5-14/h1-5,15,18,22,26H,6-13H2,(H2,21,23,24)
• InChIKey: IDEXGOQRFMDIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)(phenyl)methanol
• IUPAC Traditional name: (1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)(phenyl)methanol
• Synonyms: [1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl](phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2223625
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.548486
• LogD (pH = 7.4): -0.090305425
• Log P: 2.0817194
• Molar Refractivity: 105.6707 cm^3
• Polarizability: 39.349354 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -1.85
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3