6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

• ChemBase ID: 704084
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(c2cc(ncc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccnc(c1)C)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H20N6O2/c1-11-6-12(2-3-19-11)21-4-5-22(10-13(23)9-21)15-8-18-7-14(20-15)16(17)24/h2-3,6-8,13,23H,4-5,9-10H2,1H3,(H2,17,24)
• InChIKey: NCWFUTBJLLTLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• Synonyms: 6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172179
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9493501
• LogD (pH = 7.4): -1.75006
• Log P: -0.5015044
• Molar Refractivity: 90.1384 cm^3
• Polarizability: 33.262234 Å^3
• Polar Surface Area: 108.47 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: 0.19
• LOG S: -3.07
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 3