N1-{2-methylthieno[2,3-d]pyrimidin-4-yl}ethane-1,2-diamine

• ChemBase ID: 831396
• Molecular Formular: C9H12N4S
• Molecular Mass: 208.28338
• Monoisotopic Mass: 208.0782674
• SMILES: c12c(c(nc(n1)C)NCCN)ccs2
• Canonical SMILES: Cc1nc(NCCN)c2c(n1)scc2
• InChI: InChI=1S/C9H12N4S/c1-6-12-8(11-4-3-10)7-2-5-14-9(7)13-6/h2,5H,3-4,10H2,1H3,(H,11,12,13)
• InChIKey: CLLAAROFZLXZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{2-methylthieno[2,3-d]pyrimidin-4-yl}ethane-1,2-diamine
• IUPAC Traditional name: N1-{2-methylthieno[2,3-d]pyrimidin-4-yl}ethane-1,2-diamine
• Synonyms: N-(2-methylthieno[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.183325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.141889
• LogD (pH = 7.4): -1.0259099
• Log P: 1.1519225
• Molar Refractivity: 59.0965 cm^3
• Polarizability: 22.165098 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -1.02
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3