7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 575200
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc2c1CCN(CC2)C/C=C/c1occc1)N)N1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCCC1)C/C=C/c1ccco1
• InChI: InChI=1S/C19H25N5O/c20-19-21-17-8-13-23(9-3-5-15-6-4-14-25-15)12-7-16(17)18(22-19)24-10-1-2-11-24/h3-6,14H,1-2,7-13H2,(H2,20,21,22)/b5-3+
• InChIKey: FICLMUVDMCDOEA-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 7-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.575464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36129853
• LogD (pH = 7.4): 2.3318388
• Log P: 2.7022996
• Molar Refractivity: 103.0034 cm^3
• Polarizability: 37.275803 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -2.93
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4