2-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 614873
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC1OCCOC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCC1COCCO1)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-4-13(3-1)17-21-16-6-8-19-7-5-15(16)18(22-17)20-11-14-12-23-9-10-24-14/h13-14,19H,1-12H2,(H,20,21,22)
• InChIKey: MPHHESUGGXESLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.442919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4737278
• LogD (pH = 7.4): -0.27485093
• Log P: 1.8482424
• Molar Refractivity: 94.9782 cm^3
• Polarizability: 35.95604 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -1.75
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 4