N4-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 762328
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1ncsc1)CC2)NCCOC
• Canonical SMILES: COCCNc1nc(N)nc2c1CCN(CC2)C(=O)c1cscn1
• InChI: InChI=1S/C15H20N6O2S/c1-23-7-4-17-13-10-2-5-21(14(22)12-8-24-9-18-12)6-3-11(10)19-15(16)20-13/h8-9H,2-7H2,1H3,(H3,16,17,19,20)
• InChIKey: VDLCZYDENSYBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-(2-methoxyethyl)-7-(1,3-thiazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-(2-methoxyethyl)-7-(1,3-thiazol-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.718378
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7882036
• LogD (pH = 7.4): 0.27142653
• Log P: 0.34533745
• Molar Refractivity: 94.7271 cm^3
• Polarizability: 33.990948 Å^3
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -3.07
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 5