1-{4-[(cyclopropylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 500197
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CC1)c1ccncc1
• InChI: InChI=1S/C18H21N5O/c1-12(24)23-9-6-15-16(11-23)21-17(14-4-7-19-8-5-14)22-18(15)20-10-13-2-3-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,20,21,22)
• InChIKey: WJBJGJLHODQJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclopropylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(cyclopropylmethyl)amino]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 7-acetyl-N-(cyclopropylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.422102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5054533
• LogD (pH = 7.4): 1.53639
• Log P: 1.536798
• Molar Refractivity: 104.0271 cm^3
• Polarizability: 35.372105 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.18
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4