7-cyclopropanecarbonyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 494679
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c12nc(cn1CCS2)CNc1c2c(CN(C(=O)C3CC3)CC2)ncn1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1cn2c(n1)SCC2)C1CC1
• InChI: InChI=1S/C17H20N6OS/c24-16(11-1-2-11)22-4-3-13-14(9-22)19-10-20-15(13)18-7-12-8-23-5-6-25-17(23)21-12/h8,10-11H,1-7,9H2,(H,18,19,20)
• InChIKey: DXWYHJODMIQWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropanecarbonyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-cyclopropanecarbonyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-(cyclopropylcarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.012735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91545177
• LogD (pH = 7.4): 0.9779942
• Log P: 0.97882664
• Molar Refractivity: 98.6384 cm^3
• Polarizability: 36.5324 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.04
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4