N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 662983
• Molecular Formular: C21H30N6
• Molecular Mass: 366.5031
• Monoisotopic Mass: 366.25319499
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC(NCc2ncccc2)CC1
• Canonical SMILES: CN(c1nc(N2CCC(CC2)NCc2ccccn2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C21H30N6/c1-26(2)21-24-19-9-4-3-8-18(19)20(25-21)27-13-10-16(11-14-27)23-15-17-7-5-6-12-22-17/h5-7,12,16,23H,3-4,8-11,13-15H2,1-2H3
• InChIKey: UBKGIZOZLPEWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2540274
• LogD (pH = 7.4): 1.7132554
• Log P: 3.0972676
• Molar Refractivity: 110.9873 cm^3
• Polarizability: 41.51914 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -2.47
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 5