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

• ChemBase ID: 648481
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)Cc1ncccc1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)Cc1ccccn1)N(C)C
• InChI: InChI=1S/C20H28N6O/c1-24(2)20-22-18-8-10-25(13-15-5-3-4-9-21-15)14-17(18)19(23-20)26-11-6-16(27)7-12-26/h3-5,9,16,27H,6-8,10-14H2,1-2H3
• InChIKey: CMVIZYOGKXPISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5899417
• LogD (pH = 7.4): 1.4271324
• Log P: 1.4565076
• Molar Refractivity: 108.7713 cm^3
• Polarizability: 40.370514 Å^3
• Polar Surface Area: 68.62 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: 0.89
• LOG S: -0.34
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4