N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine

• ChemBase ID: 492216
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: c1(nnn(c1)Cc1nc2c(c(n1)C)CCCC2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nnn(c1)Cc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N8/c1-3-19-18-20-8-13(9-21-18)16-10-26(25-24-16)11-17-22-12(2)14-6-4-5-7-15(14)23-17/h8-10H,3-7,11H2,1-2H3,(H,19,20,21)
• InChIKey: PRBLBMCVTNEGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,3-triazol-4-yl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425234
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1811943
• LogD (pH = 7.4): 2.1822338
• Log P: 2.1822472
• Molar Refractivity: 112.0728 cm^3
• Polarizability: 38.062393 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -3.4
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5