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

• ChemBase ID: 787512
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1occc1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1ccco1
• InChI: InChI=1S/C18H23N5O2/c1-19-18-20-15-6-9-22(11-13-5-4-10-25-13)12-14(15)16(21-18)17(24)23-7-2-3-8-23/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: FTWSYHJTEGCOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.061825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17007756
• LogD (pH = 7.4): 1.0487306
• Log P: 1.0867683
• Molar Refractivity: 97.1809 cm^3
• Polarizability: 35.562504 Å^3
• Polar Surface Area: 74.5 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: -0.68
• LOG S: -2.42
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4