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

• ChemBase ID: 529017
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H19N5OS/c1-10-18-14-9-22(6-4-11(14)16(19-10)21(2)3)17(23)13-8-15-12(20-13)5-7-24-15/h5,7-8,20H,4,6,9H2,1-3H3
• InChIKey: UDXBHYPWNCISPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N,2-trimethyl-7-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N,2-trimethyl-7-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.803516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2082922
• LogD (pH = 7.4): 2.397897
• Log P: 2.4024441
• Molar Refractivity: 96.2145 cm^3
• Polarizability: 36.198895 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.93
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2