N4-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 421055
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1c(c2c(nc1N)CCCC2)NCC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNc1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C17H25N5O/c1-11-8-9-15(23-11)14(22(2)3)10-19-16-12-6-4-5-7-13(12)20-17(18)21-16/h8-9,14H,4-7,10H2,1-3H3,(H3,18,19,20,21)
• InChIKey: IDOPWGOFSQCHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.715282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8782414
• LogD (pH = 7.4): 1.1768965
• Log P: 2.355694
• Molar Refractivity: 94.7769 cm^3
• Polarizability: 34.411076 Å^3
• Polar Surface Area: 80.21 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: 3.71
• LOG S: -2.82
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 5