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

• ChemBase ID: 387932
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N7/c1-12-14-6-4-5-7-16(14)23-18(22-12)10-21-19-20-9-8-17(24-19)15-11-26(3)25-13(15)2/h8-9,11H,4-7,10H2,1-3H3,(H,20,21,24)
• InChIKey: NPIMCHDIIUPZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.534416
• LogD (pH = 7.4): 2.5365224
• Log P: 2.5365498
• Molar Refractivity: 113.5587 cm^3
• Polarizability: 38.85542 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.41
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4