N-methyl-3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide

• ChemBase ID: 418432
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nc(nc(c1)C1CN(CCC(=O)NC)CCC1)C)N1CCCC1
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-14-20-16(12-17(21-14)23-9-3-4-10-23)15-6-5-8-22(13-15)11-7-18(24)19-2/h12,15H,3-11,13H2,1-2H3,(H,19,24)
• InChIKey: UXVPLRMANFWERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• IUPAC Traditional name: N-methyl-3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propanamide
• Synonyms: N-methyl-3-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.11
• Polar Surface Area: 61.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.372113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3518425
• LogD (pH = 7.4): 0.4920417
• Log P: 1.6880623
• Molar Refractivity: 97.2965 cm^3
• Polarizability: 36.578842 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5