N-methyl-6-[3-(5-methylfuran-2-yl)butyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 830671
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CCC(c1oc(cc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C22H31N5O2/c1-15(19-7-6-16(2)29-19)8-12-26-13-9-18-17(14-26)20(25-22(23-3)24-18)21(28)27-10-4-5-11-27/h6-7,15H,4-5,8-14H2,1-3H3,(H,23,24,25)
• InChIKey: IHDUPZRDBGNFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-[3-(5-methylfuran-2-yl)butyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-6-[3-(5-methylfuran-2-yl)butyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-6-[3-(5-methyl-2-furyl)butyl]-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31346864
• LogD (pH = 7.4): 1.9169834
• Log P: 2.2286248
• Molar Refractivity: 116.3122 cm^3
• Polarizability: 42.762413 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -3.12
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6