5-methyl-N4-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 787556
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(c(cnc1N)C)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H29N5O/c1-14-12-19-16(18)21-15(14)20-13-17(6-4-2-3-5-7-17)22-8-10-23-11-9-22/h12H,2-11,13H2,1H3,(H3,18,19,20,21)
• InChIKey: QRYHDGFUPCILHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N4-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N4-{[1-(morpholin-4-yl)cycloheptyl]methyl}pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[(1-morpholin-4-ylcycloheptyl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.645906
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72567666
• LogD (pH = 7.4): 1.7931892
• Log P: 2.4480045
• Molar Refractivity: 95.5156 cm^3
• Polarizability: 35.4397 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.96
• LOG S: -1.92
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4