N-methyl-5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyrimidin-2-amine

• ChemBase ID: 508417
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-22-20-23-13-18(14-24-20)19(27)26-10-8-21(9-11-26)12-17(15-25(21)2)16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,22,23,24)
• InChIKey: RVJKEBPTWWOJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyrimidin-2-amine
• Synonyms: N-methyl-5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.818947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0703125
• LogD (pH = 7.4): -0.93541485
• Log P: 1.3544412
• Molar Refractivity: 109.1822 cm^3
• Polarizability: 40.514606 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.57
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3