5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 525739
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N5O3/c1-13(2)23-20-21-9-14(10-22-20)19(26)25-7-3-4-16(11-25)24-15-5-6-17-18(8-15)28-12-27-17/h5-6,8-10,13,16,24H,3-4,7,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: YPOGANKXYMNXBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]carbonyl}-N-isopropyl-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -3.02
• Polar Surface Area: 88.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.868989
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5032301
• LogD (pH = 7.4): 1.6340202
• Log P: 1.635972
• Molar Refractivity: 108.1622 cm^3
• Polarizability: 39.75001 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 5