2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 837874
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c12c(nc(nc1CCN(CC2)C1CNCCC1)CC1CC1)NCCOC
• Canonical SMILES: COCCNc1nc(CC2CC2)nc2c1CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H33N5O/c1-26-12-9-22-20-17-6-10-25(16-3-2-8-21-14-16)11-7-18(17)23-19(24-20)13-15-4-5-15/h15-16,21H,2-14H2,1H3,(H,22,23,24)
• InChIKey: ISKSTFWHOVJTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(piperidin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-(piperidin-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-7-piperidin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.346182
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2780676
• LogD (pH = 7.4): -0.61403745
• Log P: 1.8678049
• Molar Refractivity: 106.8369 cm^3
• Polarizability: 40.463875 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -2.38
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 7