N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 715801
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(nc2c(c1NCCc1oc(cc1)C)CCNCC2)c1ccncc1
• Canonical SMILES: Cc1ccc(o1)CCNc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-14-2-3-16(26-14)6-13-23-20-17-7-11-22-12-8-18(17)24-19(25-20)15-4-9-21-10-5-15/h2-5,9-10,22H,6-8,11-13H2,1H3,(H,23,24,25)
• InChIKey: VJBCLXIPLXSKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0338398
• LogD (pH = 7.4): 0.151247
• Log P: 2.2641037
• Molar Refractivity: 114.2372 cm^3
• Polarizability: 38.889435 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.22
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5