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

• ChemBase ID: 614970
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H18N6OS/c1-10-17-12-8-21(5-4-11(12)14(18-10)20(2)3)15(23)13-9-22-6-7-24-16(22)19-13/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: SQPYNLCYZFOAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-N,N,2-trimethyl-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: 1.44
• LOG S: -2.93

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6491708
• LogD (pH = 7.4): 1.8405104
• Log P: 1.8435912
• Molar Refractivity: 105.443 cm^3
• Polarizability: 34.057747 Å^3
• Polar Surface Area: 66.63 Å^2