N-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 531614
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: c1(c2c(ncn1)CCNCC2)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)Nc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C19H27N5/c1-24(2)13-10-17(15-6-4-3-5-7-15)23-19-16-8-11-20-12-9-18(16)21-14-22-19/h3-7,14,17,20H,8-13H2,1-2H3,(H,21,22,23)
• InChIKey: PXUGFYNCFUMLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N~3~,N~3~-dimethyl-1-phenyl-N~1~-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.569413
• LogD (pH = 7.4): -1.9701935
• Log P: 1.8965375
• Molar Refractivity: 101.1317 cm^3
• Polarizability: 38.02486 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -2.16
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6