4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 827447
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H26N6O/c1-13-11-15(12-14(2)22-13)25-7-9-26(10-8-25)19(27)18-16-5-3-4-6-17(16)23-20(21)24-18/h11-12H,3-10H2,1-2H3,(H2,21,23,24)
• InChIKey: HAOIVGYZIROWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.914785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21882972
• LogD (pH = 7.4): 0.08083904
• Log P: 1.6929162
• Molar Refractivity: 106.5016 cm^3
• Polarizability: 39.012844 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.54
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2