3-(2H-1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]urea

• ChemBase ID: 358833
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nc2c(C(NC(=O)Nc3cc4c(OCO4)cc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O3/c1-23(2)17-19-9-12-13(21-17)4-3-5-14(12)22-18(24)20-11-6-7-15-16(8-11)26-10-25-15/h6-9,14H,3-5,10H2,1-2H3,(H2,20,22,24)
• InChIKey: LJTUFHBAEKPTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]urea
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]urea
• Synonyms: N-1,3-benzodioxol-5-yl-N'-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.167655
• LogD (pH = 7.4): 2.1747305
• Log P: 2.1748216
• Molar Refractivity: 97.6708 cm^3
• Polarizability: 36.19279 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -4.41
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 2