(2E)-1-[4-(butylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase ID: 746487
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c12c(ncnc1CCN(C(=O)/C=C/c1cn(nc1)C)CC2)NCCCC
• Canonical SMILES: CCCCNc1ncnc2c1CCN(CC2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C19H26N6O/c1-3-4-9-20-19-16-7-10-25(11-8-17(16)21-14-22-19)18(26)6-5-15-12-23-24(2)13-15/h5-6,12-14H,3-4,7-11H2,1-2H3,(H,20,21,22)/b6-5+
• InChIKey: MZJGVBJYRNFKRB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(butylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(butylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• Synonyms: N-butyl-7-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.660576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6969489
• LogD (pH = 7.4): 1.7540466
• Log P: 1.7548264
• Molar Refractivity: 116.7235 cm^3
• Polarizability: 38.4063 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.48
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6