N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 448431
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: n1nc2c(n1CCCNC(=O)c1cnc(nc1)c1ccncc1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H17N7O/c27-19(15-12-22-18(23-13-15)14-6-9-20-10-7-14)21-8-3-11-26-17-5-2-1-4-16(17)24-25-26/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,21,27)
• InChIKey: USDBUHVFWJFSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.365157
• LogD (pH = 7.4): 1.3670907
• Log P: 1.3671161
• Molar Refractivity: 122.1221 cm^3
• Polarizability: 39.31597 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -2.83
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6