4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine

• ChemBase ID: 605946
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc(c1C)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H29N5O2/c1-14-15(2)21-13-22-18(14)23-9-11-25(12-10-23)20(27)17-5-7-24(8-6-17)19(26)16-3-4-16/h13,16-17H,3-12H2,1-2H3
• InChIKey: QDJANYVYXIXQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• IUPAC Traditional name: 4-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• Synonyms: 4-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-1-piperazinyl)-5,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.50349295
• LogD (pH = 7.4): 0.9539259
• Log P: 0.9643587
• Molar Refractivity: 104.8151 cm^3
• Polarizability: 39.242043 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.31
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3