N2-(2-methoxyethyl)-N4-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 829552
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(c1ncnn1C)C
• Canonical SMILES: COCCNc1nc(NC(c2ncnn2C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H26N8O/c1-11(15-19-10-20-24(15)2)21-14-12-4-6-17-7-5-13(12)22-16(23-14)18-8-9-25-3/h10-11,17H,4-9H2,1-3H3,(H2,18,21,22,23)
• InChIKey: VBJICRADMMRURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2-methoxyethyl)-N4-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2-(2-methoxyethyl)-N4-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~-(2-methoxyethyl)-N~4~-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509662
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.275821
• LogD (pH = 7.4): -1.9219064
• Log P: 0.24602595
• Molar Refractivity: 111.6587 cm^3
• Polarizability: 36.03758 Å^3
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.59
• LOG S: -0.67
• Polar Surface Area: 101.81 Å^2
• Rotatable Bonds: 7