N-[2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 549774
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: n1c(nc2c(c1NCCn1nccc1)CCNC2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCCn2cccn2)c2c(n1)CNCC2
• InChI: InChI=1S/C17H19N7/c1-5-21-24(10-1)11-9-20-17-14-4-8-19-12-15(14)22-16(23-17)13-2-6-18-7-3-13/h1-3,5-7,10,19H,4,8-9,11-12H2,(H,20,22,23)
• InChIKey: DXKYBXLYLFBCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(1H-pyrazol-1-yl)ethyl]-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.671568
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3569356
• LogD (pH = 7.4): 0.401239
• Log P: 1.1997603
• Molar Refractivity: 115.5116 cm^3
• Polarizability: 35.298584 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -1.48
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5