1,3-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 398755
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=c1cc(C(=O)N2CCC(CC2)CCn2cccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H23N5O3/c1-19-14(12-15(23)20(2)17(19)25)16(24)21-9-4-13(5-10-21)6-11-22-8-3-7-18-22/h3,7-8,12-13H,4-6,9-11H2,1-2H3
• InChIKey: HKVZKGFIHIPINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07508117
• LogD (pH = 7.4): -0.07494635
• Log P: -0.07494463
• Molar Refractivity: 104.604 cm^3
• Polarizability: 34.83389 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -2.07
• Polar Surface Area: 82.13 Å^2
• Rotatable Bonds: 4