2-amino-2-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 555768
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C(N)(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O/c1-13-20-15(11-16(21-13)22-8-4-5-9-22)14-7-6-10-23(12-14)17(24)18(2,3)19/h11,14H,4-10,12,19H2,1-3H3
• InChIKey: SRIGUEPGQZPBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-amino-2-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• Synonyms: (1,1-dimethyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5432177
• LogD (pH = 7.4): 0.46283892
• Log P: 1.7264498
• Molar Refractivity: 96.6317 cm^3
• Polarizability: 36.65554 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: 0.98
• LOG S: -2.45
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3