2-amino-N-(1-cycloheptylpiperidin-3-yl)-6-methylpyrimidine-4-carboxamide

• ChemBase ID: 432310
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(nc(cc1C(=O)NC1CN(C2CCCCCC2)CCC1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-11-16(22-18(19)20-13)17(24)21-14-7-6-10-23(12-14)15-8-4-2-3-5-9-15/h11,14-15H,2-10,12H2,1H3,(H,21,24)(H2,19,20,22)
• InChIKey: KCHLWULDYJZRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-cycloheptylpiperidin-3-yl)-6-methylpyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-(1-cycloheptylpiperidin-3-yl)-6-methylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-(1-cycloheptyl-3-piperidinyl)-6-methyl-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0837545
• LogD (pH = 7.4): 0.38631302
• Log P: 2.2191806
• Molar Refractivity: 96.4088 cm^3
• Polarizability: 36.45323 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -3.67
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3