1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol

• ChemBase ID: 513031
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H23N5O2/c1-12-16(22-8-7-21(3)9-14(23)10-22)19-11-20-17(12)24-15-5-4-6-18-13(15)2/h4-6,11,14,23H,7-10H2,1-3H3
• InChIKey: DHHQTJDRRIWNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol
• Synonyms: 1-methyl-4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0136113
• LogD (pH = 7.4): 0.9646621
• Log P: 1.4908854
• Molar Refractivity: 93.5071 cm^3
• Polarizability: 35.115158 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -2.41
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 3