4-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 371371
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: n1(c2c(cc1)cc(CN1CCC(c3nc(ncc3)N)CC1)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H25N5/c1-2-25-12-8-17-13-15(3-4-19(17)25)14-24-10-6-16(7-11-24)18-5-9-22-20(21)23-18/h3-5,8-9,12-13,16H,2,6-7,10-11,14H2,1H3,(H2,21,22,23)
• InChIKey: VUCLLNDHKNIMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(1-ethylindol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: 4-{1-[(1-ethyl-1H-indol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.753668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24832247
• LogD (pH = 7.4): 1.3847378
• Log P: 2.9213107
• Molar Refractivity: 103.0309 cm^3
• Polarizability: 39.88532 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -2.56
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4