2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-cyclopropylacetamide

• ChemBase ID: 687625
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: n1c(c2c(nc1C1CCCC1)CCNCC2)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C18H27N5O/c24-16(21-13-5-6-13)11-20-18-14-7-9-19-10-8-15(14)22-17(23-18)12-3-1-2-4-12/h12-13,19H,1-11H2,(H,21,24)(H,20,22,23)
• InChIKey: DADUGMVJFIUQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-cyclopropylacetamide
• IUPAC Traditional name: 2-({2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-N-cyclopropylacetamide
• Synonyms: N~2~-(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-N~1~-cyclopropylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192395
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7149725
• LogD (pH = 7.4): -0.51862407
• Log P: 1.6028268
• Molar Refractivity: 95.2047 cm^3
• Polarizability: 35.776516 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -2.21
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5