8-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 462692
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCO)CCC2)cc(nc1N)OC(C)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2cc(OC(C)C)nc(n2)N)CCC1=O
• InChI: InChI=1S/C18H29N5O3/c1-13(2)26-15-10-14(20-17(19)21-15)22-7-3-5-18(11-22)6-4-16(25)23(12-18)8-9-24/h10,13,24H,3-9,11-12H2,1-2H3,(H2,19,20,21)
• InChIKey: BDRGQEDBGGRDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-6-isopropoxypyrimidin-4-yl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-amino-6-isopropoxy-4-pyrimidinyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5063305
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.110887535
• LogD (pH = 7.4): 1.0570664
• Log P: 1.162615
• Molar Refractivity: 101.3553 cm^3
• Polarizability: 37.694496 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.18
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5