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

• ChemBase ID: 427464
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)Cn2cncc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O/c1-14-21-16-3-7-19-6-2-15(16)17(22-14)24-9-4-18(25,5-10-24)12-23-11-8-20-13-23/h8,11,13,19,25H,2-7,9-10,12H2,1H3
• InChIKey: AXZSREVIMIWLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7272913
• LogD (pH = 7.4): -1.9182783
• Log P: 0.28033748
• Molar Refractivity: 98.378 cm^3
• Polarizability: 36.724728 Å^3
• Polar Surface Area: 79.1 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: -0.7
• LOG S: -1.4
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 3