N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 625510
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1(ncc(c1)CNc1c2c(ncn1)CCNCC2)Cc1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6/c1-2-4-15(5-3-1)12-25-13-16(11-24-25)10-21-19-17-6-8-20-9-7-18(17)22-14-23-19/h1-5,11,13-14,20H,6-10,12H2,(H,21,22,23)
• InChIKey: VZXJKAALWXZQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.169659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2731068
• LogD (pH = 7.4): -0.17214222
• Log P: 1.9104993
• Molar Refractivity: 112.093 cm^3
• Polarizability: 37.27678 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -1.67
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 5