1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-amine

• ChemBase ID: 642670
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(nc(nc2c1CCNCC2)c1cnccc1)N1CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H24N6/c19-14-4-2-10-24(12-14)18-15-5-8-20-9-6-16(15)22-17(23-18)13-3-1-7-21-11-13/h1,3,7,11,14,20H,2,4-6,8-10,12,19H2
• InChIKey: XYICFMURSPNBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-amine
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-3-amine
• Synonyms: 1-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.942447
• LogD (pH = 7.4): -2.9611323
• Log P: 1.5356724
• Molar Refractivity: 106.6144 cm^3
• Polarizability: 37.073906 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -0.57
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2