N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 714763
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1(CC1)Cn1cncc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCC2(CC2)Cn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H23N7/c1-2-7-23-16(3-1)19-25-17-11-21-8-4-15(17)18(26-19)24-12-20(5-6-20)13-27-10-9-22-14-27/h1-3,7,9-10,14,21H,4-6,8,11-13H2,(H,24,25,26)
• InChIKey: VXKPKNQRJQLVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.710342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.269168
• LogD (pH = 7.4): 1.0600837
• Log P: 1.9128631
• Molar Refractivity: 115.9102 cm^3
• Polarizability: 40.110302 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.08
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 6