3-[4-(2-methylpyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine

• ChemBase ID: 859518
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N5O/c1-13-4-3-8-23(13)17-15-6-9-22(11-16(15)20-12-21-17)18(24)14-5-2-7-19-10-14/h2,5,7,10,12-13H,3-4,6,8-9,11H2,1H3
• InChIKey: JKPMCCOLRLENKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine
• IUPAC Traditional name: 3-[4-(2-methylpyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridine
• Synonyms: 4-(2-methylpyrrolidin-1-yl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4783825
• LogD (pH = 7.4): 1.5004761
• Log P: 1.5007628
• Molar Refractivity: 93.5391 cm^3
• Polarizability: 34.47932 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.1
• LOG S: -2.95
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2