N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 618606
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: n1c(nc2c(c1NCCCn1c(C3CC3)ccn1)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCn2nccc2C2CC2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C19H29N7/c1-25(2)19-23-16-7-11-20-10-6-15(16)18(24-19)21-9-3-13-26-17(8-12-22-26)14-4-5-14/h8,12,14,20H,3-7,9-11,13H2,1-2H3,(H,21,23,24)
• InChIKey: QTAIYAMYVZMWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[3-(5-cyclopropylpyrazol-1-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.78157
• LogD (pH = 7.4): -0.43559203
• Log P: 1.7333943
• Molar Refractivity: 118.5399 cm^3
• Polarizability: 39.0678 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -3.23
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 7