4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-2-amine

• ChemBase ID: 337891
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: n1c(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)ccnc1N
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1ccnc(n1)N)c1ccccc1
• InChI: InChI=1S/C21H29N5/c1-2-25-15-18(17-6-4-3-5-7-17)14-21(16-25)9-12-26(13-10-21)19-8-11-23-20(22)24-19/h3-8,11,18H,2,9-10,12-16H2,1H3,(H2,22,23,24)
• InChIKey: ITNSXXCYMSUHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidin-2-amine
• Synonyms: 4-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.83134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4521273
• LogD (pH = 7.4): 0.6648459
• Log P: 3.294125
• Molar Refractivity: 108.9626 cm^3
• Polarizability: 40.66797 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -3.82
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3