N,N,2-trimethyl-7-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 594555
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-11(2)23-9-13(8-18-23)17(24)22-7-6-14-15(10-22)19-12(3)20-16(14)21(4)5/h8-9,11H,6-7,10H2,1-5H3
• InChIKey: NKIYIQAQNPZKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-7-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(1-isopropylpyrazole-4-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4581441
• LogD (pH = 7.4): 1.6491164
• Log P: 1.6521925
• Molar Refractivity: 106.4314 cm^3
• Polarizability: 34.617657 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.22
• LOG S: -3.09
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3