N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 430991
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H20N6O/c1-14-21-7-8-25(14)13-19(4-5-19)12-24-18(26)16-10-22-17(23-11-16)15-3-2-6-20-9-15/h2-3,6-11H,4-5,12-13H2,1H3,(H,24,26)
• InChIKey: CLFUKHQCJPHOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23075703
• LogD (pH = 7.4): 0.6288456
• Log P: 0.8788652
• Molar Refractivity: 108.1553 cm^3
• Polarizability: 37.41075 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.22
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6