N4,N4,5-trimethyl-N2-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine

• ChemBase ID: 330240
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(c(cnc1NC1(CN2CCOCC2)CCCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)NC1(CCCC1)CN1CCOCC1)C
• InChI: InChI=1S/C17H29N5O/c1-14-12-18-16(19-15(14)21(2)3)20-17(6-4-5-7-17)13-22-8-10-23-11-9-22/h12H,4-11,13H2,1-3H3,(H,18,19,20)
• InChIKey: DFUZVYANCOYSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[1-(morpholin-4-ylmethyl)cyclopentyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.888885
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18023157
• LogD (pH = 7.4): 2.2654047
• Log P: 2.495837
• Molar Refractivity: 96.0418 cm^3
• Polarizability: 35.438824 Å^3
• Polar Surface Area: 53.52 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -3.58
• Polar Surface Area: 53.52 Å^2