2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 426049
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C20H29N5O/c1-4-15-6-7-16(22-12-15)13-25(3)20-17-8-10-21-11-9-18(17)23-19(24-20)14-26-5-2/h6-7,12,21H,4-5,8-11,13-14H2,1-3H3
• InChIKey: VEVUIAGPGYVEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(ethoxymethyl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3450488
• LogD (pH = 7.4): 0.9073901
• Log P: 2.9807498
• Molar Refractivity: 105.6013 cm^3
• Polarizability: 39.875977 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -1.37
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7