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

• ChemBase ID: 619319
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(O)CNCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCNCC(C1)O
• InChI: InChI=1S/C11H17N5O2/c1-12-11-14-4-8(5-15-11)10(18)16-3-2-13-6-9(17)7-16/h4-5,9,13,17H,2-3,6-7H2,1H3,(H,12,14,15)
• InChIKey: UDSSLTZBDBOYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484873
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.1120653
• LogD (pH = 7.4): -2.3784678
• Log P: -1.6669713
• Molar Refractivity: 68.4518 cm^3
• Polarizability: 25.04559 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.81
• LOG S: 0.06
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 2