2-methyl-4-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 662875
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1nn(c(n1)C)CCCN1CC(c2cc(nc(n2)C)N2CCCC2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C19H30N8/c1-15-20-18(13-19(21-15)26-10-3-4-11-26)17-7-5-8-25(14-17)9-6-12-27-16(2)22-23-24-27/h13,17H,3-12,14H2,1-2H3
• InChIKey: AAUGLCSQKQALOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-methyl-4-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 2-methyl-4-{1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.0018848
• LogD (pH = 7.4): 0.86352485
• Log P: 1.9487689
• Molar Refractivity: 120.6653 cm^3
• Polarizability: 39.879604 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.98
• LOG S: -1.73
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6