N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 439905
• Molecular Formular: C16H12N6S
• Molecular Mass: 320.37168
• Monoisotopic Mass: 320.08441541
• SMILES: c12c(nsn1)ccc(c2)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H12N6S/c1-2-12(10-17-6-1)13-5-7-18-16(20-13)19-9-11-3-4-14-15(8-11)22-23-21-14/h1-8,10H,9H2,(H,18,19,20)
• InChIKey: MUQUFOZKOLGIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(3-pyridinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556451
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.858473
• LogD (pH = 7.4): 2.8844643
• Log P: 2.884805
• Molar Refractivity: 90.5644 cm^3
• Polarizability: 35.638115 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.04
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4