N4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 643942
• Molecular Formular: C17H26N6S
• Molecular Mass: 346.49354
• Monoisotopic Mass: 346.19396586
• SMILES: n1c(nc2c(c1NCc1sc(nc1CC)C)CCNCC2)N(C)C
• Canonical SMILES: CCc1nc(sc1CNc1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C17H26N6S/c1-5-13-15(24-11(2)20-13)10-19-16-12-6-8-18-9-7-14(12)21-17(22-16)23(3)4/h18H,5-10H2,1-4H3,(H,19,21,22)
• InChIKey: XFYNPNXMEYDMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.865698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2012951
• LogD (pH = 7.4): 0.124149755
• Log P: 2.291199
• Molar Refractivity: 101.6032 cm^3
• Polarizability: 37.081356 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -3.23
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5