1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 369805
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C16H20N6O2/c1-17-16-19-8-12(9-20-16)15(24)22-7-6-21(10-14(23)11-22)13-2-4-18-5-3-13/h2-5,8-9,14,23H,6-7,10-11H2,1H3,(H,17,19,20)
• InChIKey: BCMYJHYSRCPULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[2-(methylamino)pyrimidine-5-carbonyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-4-pyridin-4-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462966
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5934341
• LogD (pH = 7.4): -1.4417411
• Log P: -0.61047554
• Molar Refractivity: 92.0881 cm^3
• Polarizability: 33.334072 Å^3
• Polar Surface Area: 94.48 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: -2.17
• LOG S: -1.05
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 3