1-[2-(dimethylamino)-6-(furan-2-ylmethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase ID: 361801
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1occc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1ccco1)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)19-20-17-7-8-23(12-15-4-3-11-26-15)13-16(17)18(21-19)24-9-5-14(25)6-10-24/h3-4,11,14,25H,5-10,12-13H2,1-2H3
• InChIKey: VJSNTRCSLRDFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-6-(furan-2-ylmethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(dimethylamino)-6-(furan-2-ylmethyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• Synonyms: 1-[2-(dimethylamino)-6-(2-furylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31840682
• LogD (pH = 7.4): 1.5749184
• Log P: 1.6529548
• Molar Refractivity: 103.8413 cm^3
• Polarizability: 38.14605 Å^3
• Polar Surface Area: 68.87 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: 1.54
• LOG S: -2.11
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4