1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 720268
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(nc(nc2c1CCN(C(=O)CCn1nccc1)CC2)N)N1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H25N7O/c19-18-21-15-5-12-23(16(26)6-13-25-10-3-7-20-25)11-4-14(15)17(22-18)24-8-1-2-9-24/h3,7,10H,1-2,4-6,8-9,11-13H2,(H2,19,21,22)
• InChIKey: ICUSFDSOQPTKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-amino-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 7-[3-(1H-pyrazol-1-yl)propanoyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.698614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18286155
• LogD (pH = 7.4): 0.8138143
• Log P: 0.8740063
• Molar Refractivity: 113.0542 cm^3
• Polarizability: 37.246056 Å^3
• Polar Surface Area: 93.17 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: 0.94
• LOG S: -2.59
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4