1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase ID: 835381
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C2(CC2)N)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H27N5O/c1-13-20-15(11-16(21-13)22-8-2-3-9-22)14-5-4-10-23(12-14)17(24)18(19)6-7-18/h11,14H,2-10,12,19H2,1H3
• InChIKey: DIQWUAFBFQJBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC Traditional name: 1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• Synonyms: 1-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6318451
• LogD (pH = 7.4): 0.4723533
• Log P: 1.4019551
• Molar Refractivity: 94.6755 cm^3
• Polarizability: 35.929943 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -3.02
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3