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

• ChemBase ID: 580381
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: n1c(c2c(nc1N(C)C)CCN(c1cc(ncn1)N)C2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)c1ncnc(c1)N)N(C)C
• InChI: InChI=1S/C18H26N8O/c1-24(2)18-22-14-5-8-26(16-9-15(19)20-11-21-16)10-13(14)17(23-18)25-6-3-12(27)4-7-25/h9,11-12,27H,3-8,10H2,1-2H3,(H2,19,20,21)
• InChIKey: KFNYATPNUJIASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.7329319
• LogD (pH = 7.4): 0.8348828
• Log P: 1.1958339
• Molar Refractivity: 109.328 cm^3
• Polarizability: 38.42255 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.71
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3