N,N,2-trimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 653452
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H20N6OS/c1-10-14(23-7-8-25-17(23)18-10)16(24)22-6-5-12-13(9-22)19-11(2)20-15(12)21(3)4/h7-8H,5-6,9H2,1-4H3
• InChIKey: RJYVGOUJQLGNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N,2-trimethyl-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N,2-trimethyl-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.66

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3375924
• LogD (pH = 7.4): 1.5297422
• Log P: 1.5328335
• Molar Refractivity: 110.284 cm^3
• Polarizability: 35.814796 Å^3
• Polar Surface Area: 66.63 Å^2