2-(cyclopropylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 517591
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C20H27N5O/c1-14(26-16-3-2-8-22-13-16)12-23-20-17-6-9-21-10-7-18(17)24-19(25-20)11-15-4-5-15/h2-3,8,13-15,21H,4-7,9-12H2,1H3,(H,23,24,25)
• InChIKey: RZJXTTRWAJVTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(cyclopropylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(cyclopropylmethyl)-N-[2-(pyridin-3-yloxy)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -2.75
• Polar Surface Area: 71.96 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.616886
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0820758
• LogD (pH = 7.4): 0.19858141
• Log P: 2.3255901
• Molar Refractivity: 103.3772 cm^3
• Polarizability: 39.139385 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 7