N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 732036
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)C(C)C)CCNC2)c1ncccc1
• Canonical SMILES: CC(n1cnnc1CCNc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C19H24N8/c1-13(2)27-12-23-26-17(27)7-10-22-18-14-6-9-20-11-16(14)24-19(25-18)15-5-3-4-8-21-15/h3-5,8,12-13,20H,6-7,9-11H2,1-2H3,(H,22,24,25)
• InChIKey: LRXRUNGWMZPKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.739374
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2721165
• LogD (pH = 7.4): 0.48340768
• Log P: 1.2608219
• Molar Refractivity: 118.0213 cm^3
• Polarizability: 39.880066 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.15
• LOG S: -2.03
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 6