4-cyclopropyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 653213
• Molecular Formular: C18H23N9
• Molecular Mass: 365.43552
• Monoisotopic Mass: 365.20764178
• SMILES: c1(n(c(nn1)C1CCN(c2cc(C3CC3)ncn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncnc(c1)C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H23N9/c1-25-17(9-27-12-19-10-22-27)23-24-18(25)14-4-6-26(7-5-14)16-8-15(13-2-3-13)20-11-21-16/h8,10-14H,2-7,9H2,1H3
• InChIKey: RWGCUBYMRQWYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-6-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 4-cyclopropyl-6-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.4179431
• LogD (pH = 7.4): 0.7338767
• Log P: 0.7399045
• Molar Refractivity: 115.7768 cm^3
• Polarizability: 37.40837 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.04
• LOG S: -3.21
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5