N4-(1-cyclopentanecarbonylpiperidin-4-yl)-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 358794
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(nc(cc1NC1CCN(C(=O)C2CCCC2)CC1)C(C)C)N
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(nc(n1)N)C(C)C)C1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-12(2)15-11-16(22-18(19)21-15)20-14-7-9-23(10-8-14)17(24)13-5-3-4-6-13/h11-14H,3-10H2,1-2H3,(H3,19,20,21,22)
• InChIKey: RBTCQNHLRKSGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-cyclopentanecarbonylpiperidin-4-yl)-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1-cyclopentanecarbonylpiperidin-4-yl)-6-isopropylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(cyclopentylcarbonyl)piperidin-4-yl]-6-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.993916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48368627
• LogD (pH = 7.4): 1.7385352
• Log P: 2.2643576
• Molar Refractivity: 97.9924 cm^3
• Polarizability: 36.272697 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -3.94
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4