2-(morpholin-4-yl)-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine

• ChemBase ID: 846556
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(cc(n1)N)NCC1Cc2c(OCC1)cccc2)N1CCOCC1
• Canonical SMILES: Nc1cc(NCC2CCOc3c(C2)cccc3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c20-17-12-18(23-19(22-17)24-6-9-25-10-7-24)21-13-14-5-8-26-16-4-2-1-3-15(16)11-14/h1-4,12,14H,5-11,13H2,(H3,20,21,22,23)
• InChIKey: MEMPTFLOJZDRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(morpholin-4-yl)-N4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine
• Synonyms: 2-morpholin-4-yl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3317858
• LogD (pH = 7.4): 2.5258272
• Log P: 2.6423037
• Molar Refractivity: 104.8644 cm^3
• Polarizability: 37.962093 Å^3
• Polar Surface Area: 85.53 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: 3.08
• LOG S: -4.42
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4