4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 330731
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(nc2c1CCN(Cc1cc(OC)ccc1)CC2)N)N1CC=CC1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(CC1)nc(nc2N1CC=CC1)N
• InChI: InChI=1S/C20H25N5O/c1-26-16-6-4-5-15(13-16)14-24-11-7-17-18(8-12-24)22-20(21)23-19(17)25-9-2-3-10-25/h2-6,13H,7-12,14H2,1H3,(H2,21,22,23)
• InChIKey: GAKKRWIZYSOMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4-(2,5-dihydropyrrol-1-yl)-7-[(3-methoxyphenyl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.564781
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48447618
• LogD (pH = 7.4): 1.940228
• Log P: 2.8243594
• Molar Refractivity: 107.5657 cm^3
• Polarizability: 39.16641 Å^3
• Polar Surface Area: 67.51 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: 2.31
• LOG S: -2.73
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4