1-({2-methyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase ID: 560904
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1n(ccn1)CCC)CC2)NCC(O)C
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(CC1)nc(nc2NCC(O)C)C
• InChI: InChI=1S/C19H30N6O/c1-4-8-25-11-7-20-18(25)13-24-9-5-16-17(6-10-24)22-15(3)23-19(16)21-12-14(2)26/h7,11,14,26H,4-6,8-10,12-13H2,1-3H3,(H,21,22,23)
• InChIKey: NMAJVAWULDNUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-methyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC Traditional name: 1-({2-methyl-7-[(1-propylimidazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• Synonyms: 1-({2-methyl-7-[(1-propyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46926075
• LogD (pH = 7.4): 1.2687278
• Log P: 1.5848995
• Molar Refractivity: 105.6583 cm^3
• Polarizability: 39.285847 Å^3
• Polar Surface Area: 79.1 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: 1.81
• LOG S: -2.35
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7