N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 825012
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: N1(C(=O)c2cnc(NCc3c(n(nc3)C)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C21H32N6O/c1-6-19-14-26(9-10-27(19)15(2)3)21(28)17-7-8-20(22-11-17)23-12-18-13-24-25(5)16(18)4/h7-8,11,13,15,19H,6,9-10,12,14H2,1-5H3,(H,22,23)
• InChIKey: ADPLYPSLABGULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-amine
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.862816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42670092
• LogD (pH = 7.4): 1.3947748
• Log P: 2.032296
• Molar Refractivity: 126.1062 cm^3
• Polarizability: 42.538666 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -4.28
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4