N4-cyclopropyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 316174
• Molecular Formular: C16H21N5S
• Molecular Mass: 315.43644
• Monoisotopic Mass: 315.1517667
• SMILES: c1(nc(nc2c1CCN(Cc1sccc1)CC2)N)NC1CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC1)Cc1cccs1
• InChI: InChI=1S/C16H21N5S/c17-16-19-14-6-8-21(10-12-2-1-9-22-12)7-5-13(14)15(20-16)18-11-3-4-11/h1-2,9,11H,3-8,10H2,(H3,17,18,19,20)
• InChIKey: RZMKRDCMFKGZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.594294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.107806
• LogD (pH = 7.4): 1.0092804
• Log P: 2.3695202
• Molar Refractivity: 92.6192 cm^3
• Polarizability: 33.70749 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -2.72
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4