N-(2,1,3-benzothiadiazol-5-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 320126
• Molecular Formular: C14H14N6S
• Molecular Mass: 298.36616
• Monoisotopic Mass: 298.10006548
• SMILES: c12c(nsn1)ccc(c2)CNc1c2c(ncn1)CNCC2
• Canonical SMILES: C1NCc2c(C1)c(ncn2)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H14N6S/c1-2-11-12(20-21-19-11)5-9(1)6-16-14-10-3-4-15-7-13(10)17-8-18-14/h1-2,5,8,15H,3-4,6-7H2,(H,16,17,18)
• InChIKey: XEBXRDWEINNCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.02916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62214714
• LogD (pH = 7.4): 1.0941033
• Log P: 1.6647825
• Molar Refractivity: 84.36 cm^3
• Polarizability: 31.811333 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -1.25
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 3