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

• ChemBase ID: 688251
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H25N5O/c25-18(17-3-1-2-8-21-17)14-6-11-24(12-7-14)19-15-4-9-20-10-5-16(15)22-13-23-19/h1-3,8,13-14,18,20,25H,4-7,9-12H2
• InChIKey: GLQSJNRILOFXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5520525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9828676
• LogD (pH = 7.4): -0.83122325
• Log P: 1.247848
• Molar Refractivity: 98.4203 cm^3
• Polarizability: 37.31258 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: 0.47
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3