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

• ChemBase ID: 469746
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H19N5O2/c22-14-10-17-6-7-21(11-14)15(23)12-8-18-16(19-9-12)20-13-4-2-1-3-5-13/h1-5,8-9,14,17,22H,6-7,10-11H2,(H,18,19,20)
• InChIKey: TZOPVMQJMRKPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[2-(phenylamino)pyrimidine-5-carbonyl]-1,4-diazepan-6-ol
• Synonyms: 1-[(2-anilinopyrimidin-5-yl)carbonyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.144829
• LogD (pH = 7.4): -0.41132066
• Log P: 0.30017638
• Molar Refractivity: 86.7442 cm^3
• Polarizability: 32.747753 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.11
• LOG S: -1.85
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 3