4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 520579
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCn1cc(c(n1)C)c1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H27N7/c1-4-11-28-13-17(15(3)27-28)19-9-10-22-21(26-19)23-12-20-24-14(2)16-7-5-6-8-18(16)25-20/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23,26)
• InChIKey: AGSJMSOSYSWROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• Synonyms: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3244095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3774397
• LogD (pH = 7.4): 3.379516
• Log P: 3.3795428
• Molar Refractivity: 122.8313 cm^3
• Polarizability: 42.541264 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.52
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 9