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

• ChemBase ID: 584444
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC1COCC1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC1CCOC1
• InChI: InChI=1S/C18H27N5O2/c1-19-18-20-15-4-8-22(10-13-5-9-25-12-13)11-14(15)16(21-18)17(24)23-6-2-3-7-23/h13H,2-12H2,1H3,(H,19,20,21)
• InChIKey: JFQIASNFQRPCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(oxolan-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-6-(oxolan-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061861
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8429958
• LogD (pH = 7.4): -0.14295958
• Log P: 0.32082343
• Molar Refractivity: 98.7711 cm^3
• Polarizability: 36.434887 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.27
• LOG S: -1.94
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4